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| SMILES: | s1cccc1C(=O)NC1CC2N(CC1)C(=O)C(NC2=O)Cc1ccc(OC)cc1 |
| InChI: | InChI=1/C21H23N3O4S/c1-28-15-6-4-13(5-7-15)11-16-21(27)24-9-8-14(12-17(24)19(25)23-16)22-20(26)18-3-2-10-29-18/h2-7,10,14,16-17H,8-9,11-12H2,1H3,(H,22,26)(H,23,25)/t14-,16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=109.01 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.498 g/mol | logS: -4.1578 | SlogP: 1.58717 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0405923 | Sterimol/B1: 2.30394 | Sterimol/B2: 2.63774 | Sterimol/B3: 4.65275 | |||
| Sterimol/B4: 6.60735 | Sterimol/L: 22.1063 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.061 | Positive charged surface: 402.555 | Negative charged surface: 272.506 | Volume: 377.25 | |||
| Hydrophobic surface: 543.071 | Hydrophilic surface: 131.99 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.