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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)NCCc1ccccc1)c1c2ncccc2ccc1 |
| InChI: | InChI=1/C23H25N3O3S/c27-23(25-15-13-18-7-2-1-3-8-18)20-11-6-16-26(17-20)30(28,29)21-12-4-9-19-10-5-14-24-22(19)21/h1-5,7-10,12,14,20H,6,11,13,15-17H2,(H,25,27)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=58.6765 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.537 g/mol | logS: -4.19778 | SlogP: 2.99437 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0594068 | Sterimol/B1: 3.29262 | Sterimol/B2: 4.52189 | Sterimol/B3: 5.48506 | |||
| Sterimol/B4: 6.3042 | Sterimol/L: 20.2641 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.485 | Positive charged surface: 423.108 | Negative charged surface: 265.968 | Volume: 397.25 | |||
| Hydrophobic surface: 599.208 | Hydrophilic surface: 95.277 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.