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| SMILES: | s1ccnc1NC(=O)C(NC(=O)CC1C2CCC(C)(C1O)C2(C)C)CO |
| InChI: | InChI=1/C18H27N3O4S/c1-17(2)11-4-5-18(17,3)14(24)10(11)8-13(23)20-12(9-22)15(25)21-16-19-6-7-26-16/h6-7,10-12,14,22,24H,4-5,8-9H2,1-3H3,(H,20,23)(H,19,21,25)/t10-,11-,12+,14-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=147.528 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.497 g/mol | logS: -3.38539 | SlogP: 1.382 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0723948 | Sterimol/B1: 2.40725 | Sterimol/B2: 3.09979 | Sterimol/B3: 5.25396 | |||
| Sterimol/B4: 6.1204 | Sterimol/L: 18.6209 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.138 | Positive charged surface: 426.098 | Negative charged surface: 193.04 | Volume: 350.875 | |||
| Hydrophobic surface: 402.068 | Hydrophilic surface: 217.07 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.