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| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(=O)C23CC4CC(C2)CC(C3)C4)cc1 |
| InChI: | InChI=1/C17H22N2O3S/c18-23(21,22)15-3-1-14(2-4-15)19-16(20)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H3,18,19,20,21,22)/p-1/t11-,12+,13-,17- |
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Potential Energy Epot(MMFF94)=55.1848 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.432 g/mol | logS: -5.23584 | SlogP: 2.8131 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0762885 | Sterimol/B1: 2.64702 | Sterimol/B2: 3.63121 | Sterimol/B3: 3.77851 | |||
| Sterimol/B4: 5.31561 | Sterimol/L: 16.2139 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 539.398 | Positive charged surface: 324.077 | Negative charged surface: 215.322 | Volume: 302.375 | |||
| Hydrophobic surface: 410.192 | Hydrophilic surface: 129.206 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 3 | 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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