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| SMILES: | s1c2S(=O)(=O)CCC(NCC(C)C)c2cc1S(=O)(=O)N |
| InChI: | InChI=1/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)/t9-/m0/s1 |
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Potential Energy Epot(MMFF94)=21.1021 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.473 g/mol | logS: -2.85031 | SlogP: 0.9551 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0873598 | Sterimol/B1: 2.78426 | Sterimol/B2: 3.60359 | Sterimol/B3: 4.49388 | |||
| Sterimol/B4: 6.81117 | Sterimol/L: 13.3417 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 528.759 | Positive charged surface: 271.751 | Negative charged surface: 257.007 | Volume: 274.125 | |||
| Hydrophobic surface: 271.024 | Hydrophilic surface: 257.735 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules
