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| SMILES: | S(CC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)C(=O)[O-])CC |
| InChI: | InChI=1/C22H26N2O5S/c1-2-30-15-19(21(26)27)23-20(25)18(13-16-9-5-3-6-10-16)24-22(28)29-14-17-11-7-4-8-12-17/h3-12,18-19H,2,13-15H2,1H3,(H,23,25)(H,24,28)(H,26,27)/p-1/t18-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=57.618 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.517 g/mol | logS: -5.18515 | SlogP: 1.77827 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0873853 | Sterimol/B1: 2.09171 | Sterimol/B2: 2.74555 | Sterimol/B3: 5.09707 | |||
| Sterimol/B4: 11.9808 | Sterimol/L: 16.8015 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 747.579 | Positive charged surface: 438.897 | Negative charged surface: 308.681 | Volume: 410 | |||
| Hydrophobic surface: 549.3 | Hydrophilic surface: 198.279 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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