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| SMILES: | S(\C(=C(/N(Cc1cnc(nc1N)C)C=O)\C)\CCO)C\C=C(/NO)\c1ccccc1 |
| InChI: | InChI=1/C21H27N5O3S/c1-15(26(14-28)13-18-12-23-16(2)24-21(18)22)20(8-10-27)30-11-9-19(25-29)17-6-4-3-5-7-17/h3-7,9,12,14,25,27,29H,8,10-11,13H2,1-2H3,(H2,22,23,24)/b19-9-,20-15+ |
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Potential Energy Epot(MMFF94)=121.145 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.545 g/mol | logS: -3.39815 | SlogP: 2.95902 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0803978 | Sterimol/B1: 2.23708 | Sterimol/B2: 3.26228 | Sterimol/B3: 5.23846 | |||
| Sterimol/B4: 10.3875 | Sterimol/L: 19.502 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 716.988 | Positive charged surface: 468.742 | Negative charged surface: 248.245 | Volume: 411.5 | |||
| Hydrophobic surface: 449.173 | Hydrophilic surface: 267.815 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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: no related molecules available.