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| SMILES: | s1c2CC(CCc2c2c1ncnc2NCCc1ccc(S(=O)([O-])=[NH])cc1)C |
| InChI: | InChI=1/C19H21N4O2S2/c1-12-2-7-15-16(10-12)26-19-17(15)18(22-11-23-19)21-9-8-13-3-5-14(6-4-13)27(20,24)25/h3-6,11-12H,2,7-10H2,1H3,(H2-,20,21,22,23,24,25)/q-1/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=43.6336 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.535 g/mol | logS: -6.34479 | SlogP: 3.44221 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.035492 | Sterimol/B1: 2.50864 | Sterimol/B2: 3.50208 | Sterimol/B3: 3.81197 | |||
| Sterimol/B4: 8.82104 | Sterimol/L: 19.6212 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.101 | Positive charged surface: 382.678 | Negative charged surface: 264.147 | Volume: 359.5 | |||
| Hydrophobic surface: 449.815 | Hydrophilic surface: 202.286 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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