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| SMILES: | S1C2N(C(=O)C2C(O)C)C(C(=O)[O-])=C1SC1CC(NC1)C(=O)N(C)C |
| InChI: | InChI=1/C15H21N3O5S2/c1-6(19)9-12(21)18-10(14(22)23)15(25-13(9)18)24-7-4-8(16-5-7)11(20)17(2)3/h6-9,13,16,19H,4-5H2,1-3H3,(H,22,23)/p-1/t6-,7+,8+,9+,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=82.078 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.473 g/mol | logS: -2.83374 | SlogP: -1.6306 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0457651 | Sterimol/B1: 2.95431 | Sterimol/B2: 3.41419 | Sterimol/B3: 4.32512 | |||
| Sterimol/B4: 6.80883 | Sterimol/L: 18.8128 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.22 | Positive charged surface: 356.575 | Negative charged surface: 227.66 | Volume: 333.5 | |||
| Hydrophobic surface: 316.518 | Hydrophilic surface: 296.702 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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