Drug Information

Drug ID:  NPD2517
Drug Name:  Methicillin
Molecular Formula:  C17H20N2O6S
Canonical SMILES:  COc1cccc(c1C(=N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)O)OC
Standard InCHI:  InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1
Standard InCHIKey:  RJQXTJLFIWVMTO-TYNCELHUSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2517

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Intermediate Similarity 0.7778 NPC83790
Intermediate Similarity 0.7778 NPC128237
Intermediate Similarity 0.7663 NPC59827
Intermediate Similarity 0.7663 NPC184933
Intermediate Similarity 0.7624 NPC329731
Intermediate Similarity 0.7596 NPC477526
Intermediate Similarity 0.754 NPC477527
Intermediate Similarity 0.7527 NPC4910
Intermediate Similarity 0.7356 NPC472923
Intermediate Similarity 0.733 NPC315388
Intermediate Similarity 0.7317 NPC468984
Intermediate Similarity 0.7118 NPC324081
Intermediate Similarity 0.7092 NPC246303
Intermediate Similarity 0.7 NPC189908
Remote Similarity 0.6959 NPC13470
Remote Similarity 0.6957 NPC475421
Remote Similarity 0.6944 NPC186617
Remote Similarity 0.6927 NPC254700
Remote Similarity 0.6906 NPC471568
Remote Similarity 0.6906 NPC473693
Remote Similarity 0.6901 NPC9373
Remote Similarity 0.6889 NPC473502
Remote Similarity 0.6882 NPC81026
Remote Similarity 0.6845 NPC167763
Remote Similarity 0.6845 NPC470112
Remote Similarity 0.6845 NPC470903
Remote Similarity 0.6839 NPC471563
Remote Similarity 0.6836 NPC319320
Remote Similarity 0.6836 NPC287757
Remote Similarity 0.6824 NPC266741
Remote Similarity 0.6813 NPC196091
Remote Similarity 0.6806 NPC29531
Remote Similarity 0.678 NPC323336
Remote Similarity 0.678 NPC326349
Remote Similarity 0.6772 NPC299806
Remote Similarity 0.6743 NPC262166
Remote Similarity 0.6667 NPC256689
Remote Similarity 0.6667 NPC469505
Remote Similarity 0.6667 NPC123011
Remote Similarity 0.6647 NPC16188
Remote Similarity 0.6647 NPC476989
Remote Similarity 0.663 NPC475204
Remote Similarity 0.663 NPC475123
Remote Similarity 0.6628 NPC322878
Remote Similarity 0.6627 NPC242159
Remote Similarity 0.6627 NPC313694
Remote Similarity 0.6627 NPC246079
Remote Similarity 0.6625 NPC86966
Remote Similarity 0.6613 NPC471165
Remote Similarity 0.661 NPC39431
Remote Similarity 0.6597 NPC315542
Remote Similarity 0.6593 NPC63931
Remote Similarity 0.6591 NPC233702
Remote Similarity 0.6587 NPC470392
Remote Similarity 0.6582 NPC322424
Remote Similarity 0.6568 NPC138365
Remote Similarity 0.6562 NPC112823
Remote Similarity 0.6561 NPC153554
Remote Similarity 0.6559 NPC474881
Remote Similarity 0.6559 NPC137627
Remote Similarity 0.6557 NPC61004
Remote Similarity 0.6554 NPC261934
Remote Similarity 0.6554 NPC5194
Remote Similarity 0.6548 NPC475702
Remote Similarity 0.6534 NPC473491
Remote Similarity 0.6532 NPC471680
Remote Similarity 0.6526 NPC477637
Remote Similarity 0.6524 NPC26108
Remote Similarity 0.6522 NPC294516
Remote Similarity 0.6522 NPC324702
Remote Similarity 0.6522 NPC107938
Remote Similarity 0.6516 NPC227553
Remote Similarity 0.6513 NPC473407
Remote Similarity 0.6513 NPC473378
Remote Similarity 0.6509 NPC29650
Remote Similarity 0.6506 NPC300315
Remote Similarity 0.6488 NPC145178
Remote Similarity 0.6488 NPC475350
Remote Similarity 0.6488 NPC14877
Remote Similarity 0.648 NPC473580
Remote Similarity 0.648 NPC244509
Remote Similarity 0.648 NPC476268
Remote Similarity 0.6477 NPC283783
Remote Similarity 0.6477 NPC132771
Remote Similarity 0.6467 NPC469479
Remote Similarity 0.6463 NPC6888
Remote Similarity 0.6461 NPC56685
Remote Similarity 0.6461 NPC202198
Remote Similarity 0.6453 NPC477666
Remote Similarity 0.6452 NPC329717
Remote Similarity 0.6452 NPC46009
Remote Similarity 0.6452 NPC40234
Remote Similarity 0.644 NPC329816
Remote Similarity 0.6436 NPC476227
Remote Similarity 0.6436 NPC473402
Remote Similarity 0.6436 NPC164608
Remote Similarity 0.6433 NPC307682
Remote Similarity 0.642 NPC313414
Remote Similarity 0.6418 NPC476661
Remote Similarity 0.6417 NPC89831
Remote Similarity 0.6417 NPC230611
Remote Similarity 0.6395 NPC113236
Remote Similarity 0.6395 NPC214036
Remote Similarity 0.6394 NPC251036
Remote Similarity 0.6391 NPC274732
Remote Similarity 0.6387 NPC32064
Remote Similarity 0.6386 NPC476662
Remote Similarity 0.6383 NPC306804
Remote Similarity 0.6383 NPC273755
Remote Similarity 0.6378 NPC64140
Remote Similarity 0.6378 NPC174122
Remote Similarity 0.6374 NPC169742
Remote Similarity 0.6374 NPC244336
Remote Similarity 0.6369 NPC474289
Remote Similarity 0.6364 NPC244338
Remote Similarity 0.6364 NPC474858
Remote Similarity 0.6364 NPC328763
Remote Similarity 0.6359 NPC478005
Remote Similarity 0.6359 NPC329640
Remote Similarity 0.6353 NPC105541
Remote Similarity 0.635 NPC144314
Remote Similarity 0.6349 NPC279871
Remote Similarity 0.6349 NPC155506
Remote Similarity 0.6349 NPC159767
Remote Similarity 0.6349 NPC317362
Remote Similarity 0.6349 NPC318930
Remote Similarity 0.6347 NPC121740
Remote Similarity 0.6347 NPC224774
Remote Similarity 0.6347 NPC258567
Remote Similarity 0.6345 NPC248822
Remote Similarity 0.6344 NPC302597
Remote Similarity 0.6339 NPC475544
Remote Similarity 0.6339 NPC469243
Remote Similarity 0.6335 NPC194671
Remote Similarity 0.6335 NPC5932
Remote Similarity 0.6335 NPC269750
Remote Similarity 0.6332 NPC477638
Remote Similarity 0.6332 NPC477632
Remote Similarity 0.6331 NPC257390
Remote Similarity 0.633 NPC328494
Remote Similarity 0.6328 NPC105717
Remote Similarity 0.6327 NPC234069
Remote Similarity 0.6325 NPC124776
Remote Similarity 0.6325 NPC29477
Remote Similarity 0.6322 NPC477838
Remote Similarity 0.6322 NPC477837
Remote Similarity 0.6322 NPC469360
Remote Similarity 0.6319 NPC207675
Remote Similarity 0.6319 NPC212699
Remote Similarity 0.6318 NPC50548
Remote Similarity 0.6313 NPC214239
Remote Similarity 0.631 NPC219923
Remote Similarity 0.631 NPC129486
Remote Similarity 0.631 NPC469453
Remote Similarity 0.6301 NPC223616
Remote Similarity 0.63 NPC149962
Remote Similarity 0.6296 NPC248670
Remote Similarity 0.6294 NPC477636
Remote Similarity 0.6293 NPC257511
Remote Similarity 0.6289 NPC473562
Remote Similarity 0.6287 NPC476353
Remote Similarity 0.6287 NPC218323
Remote Similarity 0.6286 NPC204546
Remote Similarity 0.6286 NPC314388
Remote Similarity 0.6286 NPC315283
Remote Similarity 0.6283 NPC228040
Remote Similarity 0.628 NPC474862
Remote Similarity 0.6279 NPC109580
Remote Similarity 0.6271 NPC311658
Remote Similarity 0.6265 NPC62101
Remote Similarity 0.6265 NPC95733
Remote Similarity 0.6263 NPC158277
Remote Similarity 0.6263 NPC473354
Remote Similarity 0.6263 NPC317725
Remote Similarity 0.6263 NPC326407
Remote Similarity 0.6258 NPC31314
Remote Similarity 0.6258 NPC193193
Remote Similarity 0.6256 NPC138083
Remote Similarity 0.625 NPC313867
Remote Similarity 0.625 NPC296712
Remote Similarity 0.625 NPC45037
Remote Similarity 0.625 NPC464
Remote Similarity 0.625 NPC221792
Remote Similarity 0.625 NPC316008
Remote Similarity 0.625 NPC293347
Remote Similarity 0.625 NPC185541
Remote Similarity 0.6243 NPC89489
Remote Similarity 0.6243 NPC470902
Remote Similarity 0.6238 NPC477665
Remote Similarity 0.6238 NPC323662
Remote Similarity 0.6237 NPC99723
Remote Similarity 0.6237 NPC26353
Remote Similarity 0.6237 NPC314213
Remote Similarity 0.6237 NPC223207
Remote Similarity 0.6235 NPC42292
Remote Similarity 0.6235 NPC45191
Remote Similarity 0.6235 NPC12694
Remote Similarity 0.6235 NPC307732
Remote Similarity 0.6231 NPC477631
Remote Similarity 0.623 NPC50016

Drug Structure

External Identifiers

TTD   DAP001170
DrugBank   DB01603
ChEMBL   CHEMBL575
IUPHAR/BPS  
PharmaGKB   PA164777034
KEGG Drug  
PubChem CID  
ChEBI   6827
CAS Number  61-32-5

Drug Properties

Molecular Weight  380.10
ALogP  -0.0571
MLogP  2.34
XLogP  0.939
HDA  6
HBD  2
Rotatable Bonds  11
TPSA  133.96
RO5 Violation  0