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| SMILES: | S(=O)(=O)(N)c1ccc(cc1)CNc1cc(nc2nccnc12)NC(OCC)=O |
| InChI: | InChI=1/C17H18N6O4S/c1-2-27-17(24)23-14-9-13(15-16(22-14)20-8-7-19-15)21-10-11-3-5-12(6-4-11)28(18,25)26/h3-9H,2,10H2,1H3,(H2,18,25,26)(H2,20,21,22,23,24) |
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Potential Energy Epot(MMFF94)=66.2365 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.435 g/mol | logS: -3.84391 | SlogP: 2.1191 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.027386 | Sterimol/B1: 2.06768 | Sterimol/B2: 3.54205 | Sterimol/B3: 3.74165 | |||
| Sterimol/B4: 9.90905 | Sterimol/L: 20.8098 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.926 | Positive charged surface: 447.086 | Negative charged surface: 222.84 | Volume: 346.375 | |||
| Hydrophobic surface: 375.661 | Hydrophilic surface: 294.265 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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
