Drug Information| Drug ID: | NPD1114 |
| Drug Name: | |
| Molecular Formula: | C13H20N2O3S |
| Canonical SMILES: | CCOC(=O)/C=C/1SC(C(=O)N1C)N1CCCCC1 |
| Standard InCHI: | InChI=1S/C13H20N2O3S/c1-3-18-11(16)9-10-14(2)12(17)13(19-10)15-7-5-4-6-8-15/h9,13H,3-8H2,1-2H3/b10-9- |
| Standard InCHIKey: | ZCKKHYXUQFTBIK-KTKRTIGZSA-N |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD1114Similarity 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 |
|---|---|---|
| Remote Similarity | 0.5728 | NPC474985 |
| TTD | DIB002851 |
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| ChEMBL | |
| IUPHAR/BPS | |
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| CAS Number |
| Molecular Weight | 284.12 |
| ALogP | 1.00E-04 |
| MLogP | 2.23 |
| XLogP | 1.032 |
| HDA | 5 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| TPSA | 75.15 |
| RO5 Violation | 0 |