Drug ID:   | NPD9578 |
Drug Name:   | |
Molecular Formula:   | C9H12N2O4S |
Canonical SMILES:   | OC=N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C |
Standard InCHI:   | InChI=1S/C9H12N2O4S/c1-9(2)5(8(14)15)11-6(13)4(10-3-12)7(11)16-9/h3-5,7H,1-2H3,(H,10,12)(H,14,15)/t4-,5+,7-/m1/s1 |
Standard InCHIKey:   | MDQGTDMBVJCTBN-JCGDXUMPSA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
Max Developmental Stage Source:   | TTD |
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.
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 | 0.7692 | NPC117829 |
Remote Similarity | 0.6875 | NPC144780 |
Remote Similarity | 0.6023 | NPC327272 |
Remote Similarity | 0.6 | NPC322274 |
Remote Similarity | 0.5982 | NPC288109 |
Remote Similarity | 0.5909 | NPC59249 |
Remote Similarity | 0.5862 | NPC214532 |
Remote Similarity | 0.5862 | NPC76297 |
Remote Similarity | 0.5862 | NPC196007 |
Remote Similarity | 0.5859 | NPC474576 |
Remote Similarity | 0.5833 | NPC287693 |
Remote Similarity | 0.5806 | NPC475542 |
Remote Similarity | 0.58 | NPC471098 |
Remote Similarity | 0.58 | NPC173763 |
Remote Similarity | 0.58 | NPC62263 |
Remote Similarity | 0.5761 | NPC312315 |
Remote Similarity | 0.5761 | NPC31756 |
Remote Similarity | 0.5758 | NPC474593 |
Remote Similarity | 0.5758 | NPC475801 |
Remote Similarity | 0.573 | NPC161774 |
Remote Similarity | 0.573 | NPC256312 |
Remote Similarity | 0.573 | NPC209156 |
Remote Similarity | 0.573 | NPC266888 |
Remote Similarity | 0.5728 | NPC473597 |
Remote Similarity | 0.5714 | NPC59867 |
Remote Similarity | 0.5714 | NPC473495 |
Remote Similarity | 0.5699 | NPC476117 |
Remote Similarity | 0.5699 | NPC476243 |
Remote Similarity | 0.5699 | NPC476156 |
Remote Similarity | 0.5699 | NPC476137 |
Remote Similarity | 0.5647 | NPC84182 |
Remote Similarity | 0.5647 | NPC128005 |
Remote Similarity | 0.5638 | NPC470783 |
Remote Similarity | 0.5638 | NPC476302 |
Remote Similarity | 0.5636 | NPC296143 |
Remote Similarity | 0.561 | NPC321419 |
TTD   | DNC000761; DNC000760 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 9548591 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 244.05 |
ALogP   | -0.0224 |
MLogP   | 1.68 |
XLogP   | -0.522 |
HDA   | 6 |
HBD   | 2 |
Rotatable Bonds   | 6 |
TPSA   | 115.5 |
RO5 Violation   | 0 |