Drug ID:   | NPD778 |
Drug Name:   | Sulopenem |
Molecular Formula:   | C12H15NO5S3 |
Canonical SMILES:   | O=[S@]1CC[C@@H](C1)SC1=C(C(=O)O)N2[C@H](S1)[C@H](C2=O)[C@H](O)C |
Standard InCHI:   | InChI=1S/C12H15NO5S3/c1-5(14)7-9(15)13-8(11(16)17)12(20-10(7)13)19-6-2-3-21(18)4-6/h5-7,10,14H,2-4H2,1H3,(H,16,17)/t5-,6+,7+,10-,21+/m1/s1 |
Standard InCHIKey:   | FLSUCZWOEMTFAQ-ISTDQQOASA-N |
Max Developmental Stage:   | Phase 2 |
Max Developmental Stage Source:   | ChEMBL |
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 | 0.7182 | NPC59249 |
Remote Similarity | 0.6 | NPC144780 |
Remote Similarity | 0.5625 | NPC117829 |
Molecular Weight   | 349.01 |
ALogP   | -0.9714 |
MLogP   | 1.79 |
XLogP   | -0.898 |
HDA   | 6 |
HBD   | 2 |
Rotatable Bonds   | 7 |
TPSA   | 164.72 |
RO5 Violation   | 0 |