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| SMILES: | S1(=O)(=O)N(Cc2cc(ccc2)C(=O)NC)C(COc2ccccc2)C(O)C(O)C(N1Cc1c cccc1)COc1ccccc1 |
| InChI: | InChI=1/C34H37N3O7S/c1-35-34(40)27-15-11-14-26(20-27)22-37-31(24-44-29-18-9-4-10-19-29)33(39)32(38)30(23-43-28-16-7-3-8-17-28)36(45(37,41)42)21-25-12-5-2-6-13-25/h2-20,30-33,38-39H,21-24H2,1H3,(H,35,40)/t30-,31-,32+,33+/m1/s1 |
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Potential Energy Epot(MMFF94)=202.659 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 631.75 g/mol | logS: -6.36258 | SlogP: 3.7586 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.149666 | Sterimol/B1: 2.50804 | Sterimol/B2: 2.64848 | Sterimol/B3: 6.89499 | |||
| Sterimol/B4: 13.7488 | Sterimol/L: 20.4345 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 892.976 | Positive charged surface: 551.115 | Negative charged surface: 341.861 | Volume: 580.125 | |||
| Hydrophobic surface: 771.189 | Hydrophilic surface: 121.787 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.