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| SMILES: | S(=O)([O-])(=[NH])c1cc2C3C(CC=C3)C(Nc2cc1)C(C)C |
| InChI: | InChI=1/C15H19N2O2S/c1-9(2)15-12-5-3-4-11(12)13-8-10(20(16,18)19)6-7-14(13)17-15/h3-4,6-9,11-12,15,17H,5H2,1-2H3,(H-,16,18,19)/q-1/t11-,12-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=55.7652 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 291.395 g/mol | logS: -2.83443 | SlogP: 2.768 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0944783 | Sterimol/B1: 2.10276 | Sterimol/B2: 3.55825 | Sterimol/B3: 4.85794 | |||
| Sterimol/B4: 6.86377 | Sterimol/L: 14.0749 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 499.993 | Positive charged surface: 279.962 | Negative charged surface: 220.031 | Volume: 275.25 | |||
| Hydrophobic surface: 317.401 | Hydrophilic surface: 182.592 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 0 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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