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| SMILES: | S(CCC(NC(=O)C(NC(=O)c1n(c2c(cc(cc2)C)c1)C)C)C(=O)[O-])C |
| InChI: | InChI=1/C19H25N3O4S/c1-11-5-6-15-13(9-11)10-16(22(15)3)18(24)20-12(2)17(23)21-14(19(25)26)7-8-27-4/h5-6,9-10,12,14H,7-8H2,1-4H3,(H,20,24)(H,21,23)(H,25,26)/p-1/t12-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=49.7264 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.484 g/mol | logS: -4.29148 | SlogP: 0.95202 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0818974 | Sterimol/B1: 2.77251 | Sterimol/B2: 4.02879 | Sterimol/B3: 5.37354 | |||
| Sterimol/B4: 7.91145 | Sterimol/L: 17.4613 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.825 | Positive charged surface: 388.732 | Negative charged surface: 286.167 | Volume: 372.375 | |||
| Hydrophobic surface: 473.201 | Hydrophilic surface: 206.624 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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