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| SMILES: | S(=O)(=O)([O-])CN(NC(Cc1ccccc1)C)CS(=O)(=O)[O-] |
| InChI: | InChI=1/C11H18N2O6S2/c1-10(7-11-5-3-2-4-6-11)12-13(8-20(14,15)16)9-21(17,18)19/h2-6,10,12H,7-9H2,1H3,(H,14,15,16)(H,17,18,19)/p-2/t10-/m1/s1 |
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Potential Energy Epot(MMFF94)=115.889 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.389 g/mol | logS: -0.7005 | SlogP: -0.57043 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101088 | Sterimol/B1: 2.35595 | Sterimol/B2: 2.91617 | Sterimol/B3: 4.18077 | |||
| Sterimol/B4: 7.12328 | Sterimol/L: 14.8627 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 511.942 | Positive charged surface: 214.974 | Negative charged surface: 296.968 | Volume: 272.5 | |||
| Hydrophobic surface: 272.956 | Hydrophilic surface: 238.986 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 6 | 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: 1 | ||||
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