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| SMILES: | S1C2C(N=C1Nc1ccc(cc1)C(=O)NC1CCCCC1C)CS(=O)(=O)C2 |
| InChI: | InChI=1/C19H25N3O3S2/c1-12-4-2-3-5-15(12)21-18(23)13-6-8-14(9-7-13)20-19-22-16-10-27(24,25)11-17(16)26-19/h6-9,12,15-17H,2-5,10-11H2,1H3,(H,20,22)(H,21,23)/t12-,15+,16-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=73.1759 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.559 g/mol | logS: -4.95747 | SlogP: 2.6754 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0615279 | Sterimol/B1: 2.21431 | Sterimol/B2: 2.87947 | Sterimol/B3: 4.93594 | |||
| Sterimol/B4: 6.40334 | Sterimol/L: 19.5487 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.669 | Positive charged surface: 399.265 | Negative charged surface: 251.405 | Volume: 365.25 | |||
| Hydrophobic surface: 460.649 | Hydrophilic surface: 190.02 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.