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| SMILES: | S(=O)(=O)([O-])c1c2c(cccc2)c(NC(=O)c2ccc(cc2)C(=O)Nc2c3c(ccc c3)c(S(=O)(=O)[O-])cc2)cc1 |
| InChI: | InChI=1/C28H20N2O8S2/c31-27(29-23-13-15-25(39(33,34)35)21-7-3-1-5-19(21)23)17-9-11-18(12-10-17)28(32)30-24-14-16-26(40(36,37)38)22-8-4-2-6-20(22)24/h1-16H,(H,29,31)(H,30,32)(H,33,34,35)(H,36,37,38)/p-2 |
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Potential Energy Epot(MMFF94)=142.597 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 574.59 g/mol | logS: -9.3238 | SlogP: 4.3058 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0653596 | Sterimol/B1: 2.35124 | Sterimol/B2: 2.57293 | Sterimol/B3: 7.34181 | |||
| Sterimol/B4: 7.47181 | Sterimol/L: 23.7195 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 803.102 | Positive charged surface: 297.718 | Negative charged surface: 485.486 | Volume: 477.875 | |||
| Hydrophobic surface: 526.658 | Hydrophilic surface: 276.444 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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