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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CNc1ncnc2n(cnc12)Cc1ccc(S(=O)([O -])=[NH])cc1 |
| InChI: | InChI=1/C19H17N7O4S2/c20-31(27,28)15-5-1-13(2-6-15)9-22-18-17-19(24-11-23-18)26(12-25-17)10-14-3-7-16(8-4-14)32(21,29)30/h1-8,11-12H,9-10H2,(H3-2,20,21,22,23,24,27,28,29,30)/q-2 |
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Potential Energy Epot(MMFF94)=67.2683 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.522 g/mol | logS: -5.51147 | SlogP: 1.9627 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0699609 | Sterimol/B1: 4.17236 | Sterimol/B2: 4.26518 | Sterimol/B3: 5.12729 | |||
| Sterimol/B4: 5.72421 | Sterimol/L: 22.032 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.063 | Positive charged surface: 366.829 | Negative charged surface: 344.234 | Volume: 391.375 | |||
| Hydrophobic surface: 401.247 | Hydrophilic surface: 309.816 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 0 | ||||
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