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| SMILES: | S(CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(ccn2)C)cc1)C=1NC(=O)C=C(N=1)c1 ccccc1 |
| InChI: | InChI=1/C23H20N6O4S2/c1-15-11-12-24-22(25-15)29-35(32,33)18-9-7-17(8-10-18)26-21(31)14-34-23-27-19(13-20(30)28-23)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,26,31)(H,24,25,29)(H,27,28,30) |
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Potential Energy Epot(MMFF94)=26.0041 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 508.583 g/mol | logS: -7.2574 | SlogP: 2.78442 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.034917 | Sterimol/B1: 2.44164 | Sterimol/B2: 3.4739 | Sterimol/B3: 5.84005 | |||
| Sterimol/B4: 8.53707 | Sterimol/L: 20.1745 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 773.539 | Positive charged surface: 419.217 | Negative charged surface: 354.322 | Volume: 439.125 | |||
| Hydrophobic surface: 498.613 | Hydrophilic surface: 274.926 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.