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| SMILES: | S1C2C(N=C1Nc1cc(ccc1C)C(=O)N1CC(CCC1)C)CS(=O)(=O)C2 |
| InChI: | InChI=1/C19H25N3O3S2/c1-12-4-3-7-22(9-12)18(23)14-6-5-13(2)15(8-14)20-19-21-16-10-27(24,25)11-17(16)26-19/h5-6,8,12,16-17H,3-4,7,9-11H2,1-2H3,(H,20,21)/t12-,16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=99.1796 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.559 g/mol | logS: -4.29496 | SlogP: 2.54742 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.062598 | Sterimol/B1: 2.16678 | Sterimol/B2: 3.25313 | Sterimol/B3: 4.01271 | |||
| Sterimol/B4: 9.61318 | Sterimol/L: 17.2289 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.22 | Positive charged surface: 405.863 | Negative charged surface: 239.358 | Volume: 367.125 | |||
| Hydrophobic surface: 458.823 | Hydrophilic surface: 186.397 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.