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| SMILES: | S(=O)(=O)([O-])c1cc(ccc1N(C)C)C(c1ccc(N(Cc2cc(S(=O)(=O)[O-]) ccc2)C)cc1)=C1C=CC(=[N+](C)C)C=C1 |
| InChI: | InChI=1/C31H33N3O6S2/c1-32(2)26-14-9-23(10-15-26)31(25-13-18-29(33(3)4)30(20-25)42(38,39)40)24-11-16-27(17-12-24)34(5)21-22-7-6-8-28(19-22)41(35,36)37/h6-20H,21H2,1-5H3,(H-,35,36,37,38,39,40)/p-1 |
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Potential Energy Epot(MMFF94)=174.108 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 606.744 g/mol | logS: -7.28691 | SlogP: 3.92189 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112399 | Sterimol/B1: 3.27612 | Sterimol/B2: 3.43093 | Sterimol/B3: 6.73727 | |||
| Sterimol/B4: 11.6331 | Sterimol/L: 19.6862 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 915.366 | Positive charged surface: 557.118 | Negative charged surface: 355.784 | Volume: 557.75 | |||
| Hydrophobic surface: 697.197 | Hydrophilic surface: 218.169 | |||||
| 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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