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| SMILES: | S(=O)(=O)(NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)[O-])c1ccc(cc1)C |
| InChI: | InChI=1/C21H24N2O5S/c1-15-9-11-17(12-10-15)29(27,28)22-18(14-16-6-3-2-4-7-16)20(24)23-13-5-8-19(23)21(25)26/h2-4,6-7,9-12,18-19,22H,5,8,13-14H2,1H3,(H,25,26)/p-1/t18-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=68.2041 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.49 g/mol | logS: -4.4014 | SlogP: 0.62549 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129785 | Sterimol/B1: 2.90384 | Sterimol/B2: 5.19902 | Sterimol/B3: 5.52802 | |||
| Sterimol/B4: 5.59617 | Sterimol/L: 16.0283 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.794 | Positive charged surface: 349.757 | Negative charged surface: 261.037 | Volume: 381.75 | |||
| Hydrophobic surface: 446.288 | Hydrophilic surface: 164.506 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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