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| SMILES: | S(=O)(=O)(N1CCN(CC1)CN1C(=O)C2(NC1=O)CCC(CC2)C)\C=C\c1ccccc1 |
| InChI: | InChI=1/C22H30N4O4S/c1-18-7-10-22(11-8-18)20(27)26(21(28)23-22)17-24-12-14-25(15-13-24)31(29,30)16-9-19-5-3-2-4-6-19/h2-6,9,16,18H,7-8,10-15,17H2,1H3,(H,23,28)/b16-9+/t18-,22+ |
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Potential Energy Epot(MMFF94)=50.6889 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 446.572 g/mol | logS: -3.69759 | SlogP: 2.0629 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0823136 | Sterimol/B1: 3.90646 | Sterimol/B2: 4.33191 | Sterimol/B3: 5.00166 | |||
| Sterimol/B4: 6.44396 | Sterimol/L: 19.5849 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.517 | Positive charged surface: 457.118 | Negative charged surface: 254.399 | Volume: 414.875 | |||
| Hydrophobic surface: 545.935 | Hydrophilic surface: 165.582 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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.