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| SMILES: | S(CCC(NC(=O)C(N1C(=O)c2c(NC1=O)cccc2)C)C(=O)[O-])C |
| InChI: | InChI=1/C16H19N3O5S/c1-9(13(20)17-12(15(22)23)7-8-25-2)19-14(21)10-5-3-4-6-11(10)18-16(19)24/h3-6,9,12H,7-8H2,1-2H3,(H,17,20)(H,18,24)(H,22,23)/p-1/t9-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=37.0921 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.402 g/mol | logS: -3.78163 | SlogP: 0.0506 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0932011 | Sterimol/B1: 1.99047 | Sterimol/B2: 3.2361 | Sterimol/B3: 3.97293 | |||
| Sterimol/B4: 10.2243 | Sterimol/L: 15.9526 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.55 | Positive charged surface: 317.337 | Negative charged surface: 281.213 | Volume: 323.625 | |||
| Hydrophobic surface: 358.726 | Hydrophilic surface: 239.824 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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