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| SMILES: | S(=O)(=O)([O-])c1cc(N(Cc2cc(S(=O)(=O)[O-])ccc2)CC)ccc1C(c1cc c(N(C)C)cc1)=C1C=CC(=[N+](C)C)C=C1 |
| InChI: | InChI=1/C32H35N3O6S2/c1-6-35(22-23-8-7-9-29(20-23)42(36,37)38)28-18-19-30(31(21-28)43(39,40)41)32(24-10-14-26(15-11-24)33(2)3)25-12-16-27(17-13-25)34(4)5/h7-21H,6,22H2,1-5H3,(H-,36,37,38,39,40,41)/p-1 |
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Potential Energy Epot(MMFF94)=153.224 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 620.771 g/mol | logS: -7.30067 | SlogP: 4.31199 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.204675 | Sterimol/B1: 2.22776 | Sterimol/B2: 5.56778 | Sterimol/B3: 9.38704 | |||
| Sterimol/B4: 9.44385 | Sterimol/L: 18.7629 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 910.039 | Positive charged surface: 563.629 | Negative charged surface: 345.575 | Volume: 576.5 | |||
| Hydrophobic surface: 700.99 | Hydrophilic surface: 209.049 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 6 | Basic groups: 1 | |||
| 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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