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| SMILES: | S(=O)(=O)([O-])c1cc(NC(=O)C)cc2c1cccc2S(=O)(=O)[O-] |
| InChI: | InChI=1/C12H11NO7S2/c1-7(14)13-8-5-10-9(12(6-8)22(18,19)20)3-2-4-11(10)21(15,16)17/h2-6H,1H3,(H,13,14)(H,15,16,17)(H,18,19,20)/p-2 |
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Potential Energy Epot(MMFF94)=56.3242 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.336 g/mol | logS: -3.71539 | SlogP: 0.6064 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0278894 | Sterimol/B1: 3.04773 | Sterimol/B2: 3.04796 | Sterimol/B3: 4.80976 | |||
| Sterimol/B4: 6.81275 | Sterimol/L: 13.7436 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 497.075 | Positive charged surface: 157.066 | Negative charged surface: 330.118 | Volume: 255.125 | |||
| Hydrophobic surface: 229.589 | Hydrophilic surface: 267.486 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: 0 | Oprea's lead like rule: 1 | ||||
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