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| SMILES: | S(=O)(=O)(NC(C(=O)NCc1cccnc1)c1ccccc1)c1cc2CCC(=O)Nc2cc1 |
| InChI: | InChI=1/C23H22N4O4S/c28-21-11-8-18-13-19(9-10-20(18)26-21)32(30,31)27-22(17-6-2-1-3-7-17)23(29)25-15-16-5-4-12-24-14-16/h1-7,9-10,12-14,22,27H,8,11,15H2,(H,25,29)(H,26,28)/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=57.6831 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.519 g/mol | logS: -3.94097 | SlogP: 2.66417 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.178654 | Sterimol/B1: 2.72504 | Sterimol/B2: 3.04186 | Sterimol/B3: 6.19625 | |||
| Sterimol/B4: 10.0182 | Sterimol/L: 15.7702 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 716.201 | Positive charged surface: 424.469 | Negative charged surface: 291.732 | Volume: 404.25 | |||
| Hydrophobic surface: 524.639 | Hydrophilic surface: 191.562 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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.