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| SMILES: | Clc1ccc(cc1)CNC(=O)C(=O)NC(C([NH+]1CCOCC1)c1sccc1)C |
| InChI: | InChI=1/C20H24ClN3O3S/c1-14(18(17-3-2-12-28-17)24-8-10-27-11-9-24)23-20(26)19(25)22-13-15-4-6-16(21)7-5-15/h2-7,12,14,18H,8-11,13H2,1H3,(H,22,25)(H,23,26)/p+1/t14-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.0088 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.957 g/mol | logS: -4.50463 | SlogP: 1.5407 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.153347 | Sterimol/B1: 2.20976 | Sterimol/B2: 2.51573 | Sterimol/B3: 7.09552 | |||
| Sterimol/B4: 7.96471 | Sterimol/L: 17.6592 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.641 | Positive charged surface: 419.979 | Negative charged surface: 253.662 | Volume: 391.125 | |||
| Hydrophobic surface: 565.797 | Hydrophilic surface: 107.844 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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