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| SMILES: | S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)CCCc2c3c([nH]c2)cccc3) cc1 |
| InChI: | InChI=1/C24H25N5O3S/c1-16-14-23(27-17(2)26-16)29-33(31,32)20-12-10-19(11-13-20)28-24(30)9-5-6-18-15-25-22-8-4-3-7-21(18)22/h3-4,7-8,10-15,25H,5-6,9H2,1-2H3,(H,28,30)(H,26,27,29) |
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Potential Energy Epot(MMFF94)=44.0675 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 463.562 g/mol | logS: -4.97157 | SlogP: 4.33691 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.061143 | Sterimol/B1: 2.46021 | Sterimol/B2: 4.65738 | Sterimol/B3: 5.09327 | |||
| Sterimol/B4: 7.14982 | Sterimol/L: 22.4617 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 764.913 | Positive charged surface: 453.73 | Negative charged surface: 306.693 | Volume: 428.875 | |||
| Hydrophobic surface: 563.829 | Hydrophilic surface: 201.084 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.