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| SMILES: | S(Cc1ccccc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1c2c([nH]c1)cccc2) C(=O)[O-] |
| InChI: | InChI=1/C29H29N3O5S/c33-27(31-26(28(34)35)19-38-18-21-11-5-2-6-12-21)25(15-22-16-30-24-14-8-7-13-23(22)24)32-29(36)37-17-20-9-3-1-4-10-20/h1-14,16,25-26,30H,15,17-19H2,(H,31,33)(H,32,36)(H,34,35)/p-1/t25-,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.3865 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 530.625 g/mol | logS: -6.91574 | SlogP: 3.70627 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.075501 | Sterimol/B1: 2.55951 | Sterimol/B2: 2.90458 | Sterimol/B3: 5.52491 | |||
| Sterimol/B4: 11.5137 | Sterimol/L: 18.1588 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 847.083 | Positive charged surface: 485.518 | Negative charged surface: 358.7 | Volume: 502.875 | |||
| Hydrophobic surface: 622.904 | Hydrophilic surface: 224.179 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 1 | Oprea's lead like rule: 0 | ||||
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