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| SMILES: | s1cc(cc1)-c1cc2c(NC(=O)C3N(CCC(NC(=O)CNC)C3)C2=O)cc1 |
| InChI: | InChI=1/C20H22N4O3S/c1-21-10-18(25)22-14-4-6-24-17(9-14)19(26)23-16-3-2-12(8-15(16)20(24)27)13-5-7-28-11-13/h2-3,5,7-8,11,14,17,21H,4,6,9-10H2,1H3,(H,22,25)(H,23,26)/t14-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=112.725 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.487 g/mol | logS: -4.34797 | SlogP: 1.676 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0371759 | Sterimol/B1: 2.67725 | Sterimol/B2: 4.35504 | Sterimol/B3: 4.48447 | |||
| Sterimol/B4: 4.9154 | Sterimol/L: 21.7545 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.024 | Positive charged surface: 397.231 | Negative charged surface: 251.792 | Volume: 362.125 | |||
| Hydrophobic surface: 492.263 | Hydrophilic surface: 156.761 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.