Drug Information

Drug ID:  NPD8597
Drug Name:  Succimer
Molecular Formula:  C4H6O4S2
Canonical SMILES:  S[C@H]([C@@H](C(=O)O)S)C(=O)O
Standard InCHI:  "InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/t1-,2+"
Standard InCHIKey:  ACTRVOBWPAIOHC-XIXRPRMCSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8597

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC100742
High Similarity 1.0 NPC97444
High Similarity 1.0 NPC24751
High Similarity 1.0 NPC600047
Intermediate Similarity 0.7857 NPC307739
Intermediate Similarity 0.7857 NPC76217
Intermediate Similarity 0.7857 NPC178595
Intermediate Similarity 0.7857 NPC607709
Intermediate Similarity 0.7857 NPC609616
Intermediate Similarity 0.7857 NPC611841
Remote Similarity 0.6875 NPC88579
Remote Similarity 0.6875 NPC216980
Remote Similarity 0.6875 NPC319132
Remote Similarity 0.6875 NPC3525
Remote Similarity 0.6667 NPC212144
Remote Similarity 0.6471 NPC717
Remote Similarity 0.6471 NPC321766
Remote Similarity 0.6471 NPC222792
Remote Similarity 0.6471 NPC5505
Remote Similarity 0.6471 NPC320275
Remote Similarity 0.6471 NPC316217
Remote Similarity 0.6471 NPC64777
Remote Similarity 0.6471 NPC230995
Remote Similarity 0.6471 NPC575868
Remote Similarity 0.6471 NPC602868
Remote Similarity 0.6471 NPC603429
Remote Similarity 0.6316 NPC185339
Remote Similarity 0.6111 NPC141509
Remote Similarity 0.6111 NPC19044
Remote Similarity 0.6111 NPC196612
Remote Similarity 0.6111 NPC51260
Remote Similarity 0.6111 NPC232680
Remote Similarity 0.6111 NPC303712
Remote Similarity 0.6111 NPC3357
Remote Similarity 0.6111 NPC192402
Remote Similarity 0.6111 NPC600708
Remote Similarity 0.6111 NPC604016
Remote Similarity 0.6111 NPC606288
Remote Similarity 0.6 NPC165122
Remote Similarity 0.6 NPC574747
Remote Similarity 0.6 NPC611377
Remote Similarity 0.5789 NPC328367
Remote Similarity 0.5789 NPC35661
Remote Similarity 0.5789 NPC324626
Remote Similarity 0.5789 NPC89161
Remote Similarity 0.5789 NPC325302
Remote Similarity 0.5789 NPC111138
Remote Similarity 0.5789 NPC39289
Remote Similarity 0.5789 NPC499658
Remote Similarity 0.5789 NPC557693
Remote Similarity 0.5625 NPC159089
Remote Similarity 0.5625 NPC321840
Remote Similarity 0.5556 NPC321991
Remote Similarity 0.5556 NPC170339
Remote Similarity 0.5556 NPC118452
Remote Similarity 0.55 NPC43169
Remote Similarity 0.55 NPC214962
Remote Similarity 0.55 NPC251825
Remote Similarity 0.55 NPC319680
Remote Similarity 0.55 NPC327895
Remote Similarity 0.55 NPC112224
Remote Similarity 0.55 NPC69289
Remote Similarity 0.55 NPC325748
Remote Similarity 0.55 NPC607893
Remote Similarity 0.55 NPC602393
Remote Similarity 0.55 NPC604906
Remote Similarity 0.55 NPC609420
Remote Similarity 0.5263 NPC161894
Remote Similarity 0.5238 NPC604882

Drug Structure

External Identifiers

TTD   DIB003619
DrugBank   DB00566
ChEMBL   CHEMBL1201073
IUPHAR/BPS  
PharmaGKB   PA451521
KEGG Drug   D00572
PubChem CID   0
ChEBI   63623
CAS Number  304-55-2

Drug Properties

Molecular Weight  181.97
ALogP  0.2282
MLogP  1.24
XLogP  -0.342
HDA  4
HBD  2
Rotatable Bonds  7
TPSA  152.2
RO5 Violation  0