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| SMILES: | S(C(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccccc1)C1C([O-])C(OC1N1C=CC (=O)NC1=O)CO |
| InChI: | InChI=1/C30H29N2O7S/c1-37-22-12-8-20(9-13-22)30(19-6-4-3-5-7-19,21-10-14-23(38-2)15-11-21)40-27-26(35)24(18-33)39-28(27)32-17-16-25(34)31-29(32)36/h3-17,24,26-28,33H,18H2,1-2H3,(H,31,34,36)/q-1/t24-,26-,27+,28-/m0/s1 |
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Potential Energy Epot(MMFF94)=127.252 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 561.635 g/mol | logS: -6.54205 | SlogP: 3.9908 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.514484 | Sterimol/B1: 2.43784 | Sterimol/B2: 2.56761 | Sterimol/B3: 10.5567 | |||
| Sterimol/B4: 12.3263 | Sterimol/L: 17.3172 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 798.721 | Positive charged surface: 515.466 | Negative charged surface: 283.254 | Volume: 519.75 | |||
| Hydrophobic surface: 593.326 | Hydrophilic surface: 205.395 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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