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| SMILES: | S(CCC(NC(=O)/C(/NC(=O)c1ccccc1)=C\c1occc1)C(=O)[O-])C |
| InChI: | InChI=1/C19H20N2O5S/c1-27-11-9-15(19(24)25)20-18(23)16(12-14-8-5-10-26-14)21-17(22)13-6-3-2-4-7-13/h2-8,10,12,15H,9,11H2,1H3,(H,20,23)(H,21,22)(H,24,25)/p-1/b16-12-/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=65.8152 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.436 g/mol | logS: -5.24436 | SlogP: 1.0383 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0711571 | Sterimol/B1: 2.53778 | Sterimol/B2: 3.4814 | Sterimol/B3: 4.81412 | |||
| Sterimol/B4: 9.56307 | Sterimol/L: 14.0659 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.633 | Positive charged surface: 328.518 | Negative charged surface: 323.115 | Volume: 354.75 | |||
| Hydrophobic surface: 480.365 | Hydrophilic surface: 171.268 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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