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| SMILES: | S(=O)(=O)(NCC(=O)NC(C)c1ccc(S(=O)([O-])=[NH])cc1)c1ccc(NC(=O )C)cc1 |
| InChI: | InChI=1/C18H22N4O6S2/c1-12(14-3-7-16(8-4-14)29(19,25)26)21-18(24)11-20-30(27,28)17-9-5-15(6-10-17)22-13(2)23/h3-10,12,20H,11H2,1-2H3,(H4,19,21,22,23,24,25,26)/p-1/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=29.9847 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 453.52 g/mol | logS: -3.95099 | SlogP: 0.8678 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0479084 | Sterimol/B1: 2.31693 | Sterimol/B2: 2.64512 | Sterimol/B3: 5.15001 | |||
| Sterimol/B4: 9.10125 | Sterimol/L: 20.7391 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.751 | Positive charged surface: 357.073 | Negative charged surface: 361.679 | Volume: 385.875 | |||
| Hydrophobic surface: 429.799 | Hydrophilic surface: 288.952 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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