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| SMILES: | S(c1ccccc1C(=O)[O-])c1ccc(cc1NC(=O)\C=C(/O)\c1ccccc1OCC(CCCC )CC)C(=O)[O-] |
| InChI: | InChI=1/C31H33NO7S/c1-3-5-10-20(4-2)19-39-26-13-8-6-11-22(26)25(33)18-29(34)32-24-17-21(30(35)36)15-16-28(24)40-27-14-9-7-12-23(27)31(37)38/h6-9,11-18,20,33H,3-5,10,19H2,1-2H3,(H,32,34)(H,35,36)(H,37,38)/p-2/b25-18-/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=80.86 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 561.655 g/mol | logS: -9.68174 | SlogP: 4.6976 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.250241 | Sterimol/B1: 2.5476 | Sterimol/B2: 3.77386 | Sterimol/B3: 7.42281 | |||
| Sterimol/B4: 12.7719 | Sterimol/L: 16.9866 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 802.836 | Positive charged surface: 437.434 | Negative charged surface: 365.402 | Volume: 533.25 | |||
| Hydrophobic surface: 575.853 | Hydrophilic surface: 226.983 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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