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| SMILES: | S(=O)(=O)(N)c1ccc(cc1)CNC(C(=O)Nc1ccc(S(=O)(=O)N)cc1)C |
| InChI: | InChI=1/C16H20N4O5S2/c1-11(19-10-12-2-6-14(7-3-12)26(17,22)23)16(21)20-13-4-8-15(9-5-13)27(18,24)25/h2-9,11,19H,10H2,1H3,(H,20,21)(H2,17,22,23)(H2,18,24,25)/t11-/m1/s1 |
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Potential Energy Epot(MMFF94)=38.8135 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.491 g/mol | logS: -3.90224 | SlogP: 0.3646 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0406179 | Sterimol/B1: 2.10081 | Sterimol/B2: 2.79753 | Sterimol/B3: 4.41894 | |||
| Sterimol/B4: 7.92377 | Sterimol/L: 21.2319 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.603 | Positive charged surface: 355.366 | Negative charged surface: 310.237 | Volume: 345.375 | |||
| Hydrophobic surface: 327.562 | Hydrophilic surface: 338.041 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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
