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| SMILES: | S1C2N(C(=O)C2NC(=O)C(N)C2C=CCC=C2)C(C(=O)[O-])=C(OC)C1 |
| InChI: | InChI=1/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h3-6,8,10-11,15H,2,7,17H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,11+,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=93.577 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.402 g/mol | logS: -2.71774 | SlogP: -1.5462 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110889 | Sterimol/B1: 3.6106 | Sterimol/B2: 4.16855 | Sterimol/B3: 5.03573 | |||
| Sterimol/B4: 5.66227 | Sterimol/L: 15.2112 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 566.241 | Positive charged surface: 314.054 | Negative charged surface: 217.569 | Volume: 320.375 | |||
| Hydrophobic surface: 276.62 | Hydrophilic surface: 289.621 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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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