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| SMILES: | s1c2cc(ccc2nc1NC(=O)C1CCCN(S(=O)(=O)c2nc[nH]c2)C1)C |
| InChI: | InChI=1/C17H19N5O3S2/c1-11-4-5-13-14(7-11)26-17(20-13)21-16(23)12-3-2-6-22(9-12)27(24,25)15-8-18-10-19-15/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H,18,19)(H,20,21,23)/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.0226 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.503 g/mol | logS: -4.27998 | SlogP: 2.36722 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0268687 | Sterimol/B1: 3.04995 | Sterimol/B2: 4.32781 | Sterimol/B3: 4.64486 | |||
| Sterimol/B4: 5.98997 | Sterimol/L: 19.656 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.25 | Positive charged surface: 399.659 | Negative charged surface: 248.591 | Volume: 348 | |||
| Hydrophobic surface: 464.311 | Hydrophilic surface: 183.939 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: no related molecules available.