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| SMILES: | s1cccc1CN(CC1=Cc2cc(ccc2NC1=O)CC)C(=S)NCCC[NH+]1CCOCC1 |
| InChI: | InChI=1/C25H32N4O2S2/c1-2-19-6-7-23-20(15-19)16-21(24(30)27-23)17-29(18-22-5-3-14-33-22)25(32)26-8-4-9-28-10-12-31-13-11-28/h3,5-7,14-16H,2,4,8-13,17-18H2,1H3,(H,26,32)(H,27,30)/p+1 |
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Potential Energy Epot(MMFF94)=61.1749 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 485.697 g/mol | logS: -6.51662 | SlogP: 2.59427 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0528618 | Sterimol/B1: 2.52779 | Sterimol/B2: 3.10557 | Sterimol/B3: 6.25394 | |||
| Sterimol/B4: 11.9042 | Sterimol/L: 19.6023 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 805.502 | Positive charged surface: 541.458 | Negative charged surface: 264.044 | Volume: 476.375 | |||
| Hydrophobic surface: 622.22 | Hydrophilic surface: 183.282 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 0 | ||||
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