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| SMILES: | S(=O)(=O)(N)c1ccc(cc1)CNC(C(=O)NC1CCCc2c1cccc2)C |
| InChI: | InChI=1/C20H25N3O3S/c1-14(22-13-15-9-11-17(12-10-15)27(21,25)26)20(24)23-19-8-4-6-16-5-2-3-7-18(16)19/h2-3,5,7,9-12,14,19,22H,4,6,8,13H2,1H3,(H,23,24)(H2,21,25,26)/t14-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=59.2396 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.504 g/mol | logS: -4.52053 | SlogP: 2.36777 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0647702 | Sterimol/B1: 2.19463 | Sterimol/B2: 4.15696 | Sterimol/B3: 5.87277 | |||
| Sterimol/B4: 6.87611 | Sterimol/L: 19.6231 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.225 | Positive charged surface: 399.512 | Negative charged surface: 266.712 | Volume: 364.625 | |||
| Hydrophobic surface: 464.938 | Hydrophilic surface: 201.287 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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: 1 | ||||
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