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| SMILES: | S(=O)(=O)(Nc1cc(ccc1)C)c1cc(ccc1C)C(=O)NCC1OCCC1 |
| InChI: | InChI=1/C20H24N2O4S/c1-14-5-3-6-17(11-14)22-27(24,25)19-12-16(9-8-15(19)2)20(23)21-13-18-7-4-10-26-18/h3,5-6,8-9,11-12,18,22H,4,7,10,13H2,1-2H3,(H,21,23)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=69.9369 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.488 g/mol | logS: -4.52226 | SlogP: 3.01304 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103412 | Sterimol/B1: 2.2418 | Sterimol/B2: 2.83171 | Sterimol/B3: 6.92869 | |||
| Sterimol/B4: 8.37486 | Sterimol/L: 16.8773 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.274 | Positive charged surface: 418.029 | Negative charged surface: 241.245 | Volume: 361.5 | |||
| Hydrophobic surface: 535.59 | Hydrophilic surface: 123.684 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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.