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| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(=O)C23CC4(CC(C2)CC(C4)C3)c2ccccc2 )cc1 |
| InChI: | InChI=1/C23H26N2O3S/c24-29(27,28)20-8-6-19(7-9-20)25-21(26)23-13-16-10-17(14-23)12-22(11-16,15-23)18-4-2-1-3-5-18/h1-9,16-17H,10-15H2,(H3,24,25,26,27,28)/p-1/t16-,17+,22+,23- |
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Potential Energy Epot(MMFF94)=87.5674 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.53 g/mol | logS: -6.738 | SlogP: 4.1349 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0502904 | Sterimol/B1: 3.11199 | Sterimol/B2: 3.61736 | Sterimol/B3: 3.73085 | |||
| Sterimol/B4: 7.62227 | Sterimol/L: 19.5123 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.882 | Positive charged surface: 362.627 | Negative charged surface: 289.255 | Volume: 381.375 | |||
| Hydrophobic surface: 523.094 | Hydrophilic surface: 128.788 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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