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| SMILES: | S(CC(=O)Nc1ccccc1C(=O)N)C=1NC(=O)C=2CCCCC=2N=1 |
| InChI: | InChI=1/C17H18N4O3S/c18-15(23)10-5-1-3-7-12(10)19-14(22)9-25-17-20-13-8-4-2-6-11(13)16(24)21-17/h1,3,5,7H,2,4,6,8-9H2,(H2,18,23)(H,19,22)(H,20,21,24) |
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Potential Energy Epot(MMFF94)=38.6457 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.422 g/mol | logS: -4.90105 | SlogP: 1.7711 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0178074 | Sterimol/B1: 2.97893 | Sterimol/B2: 2.99427 | Sterimol/B3: 3.87429 | |||
| Sterimol/B4: 6.10745 | Sterimol/L: 18.0276 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.623 | Positive charged surface: 382.334 | Negative charged surface: 219.289 | Volume: 317.25 | |||
| Hydrophobic surface: 356.378 | Hydrophilic surface: 245.245 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.