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| SMILES: | S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C21H24N2O3S/c24-21(22-20-9-5-7-16-6-1-2-8-19(16)20)17-10-12-18(13-11-17)27(25,26)23-14-3-4-15-23/h1-2,6,8,10-13,20H,3-5,7,9,14-15H2,(H,22,24)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=62.707 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.5 g/mol | logS: -4.66571 | SlogP: 3.37397 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0522739 | Sterimol/B1: 2.77355 | Sterimol/B2: 3.80727 | Sterimol/B3: 4.2122 | |||
| Sterimol/B4: 7.23568 | Sterimol/L: 18.0363 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.345 | Positive charged surface: 396.586 | Negative charged surface: 242.759 | Volume: 361 | |||
| Hydrophobic surface: 551.887 | Hydrophilic surface: 87.458 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.