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| SMILES: | SCC(NC(=O)C(N1C(=O)C2C(CC=CC2)C1=O)C)C(=O)[O-] |
| InChI: | InChI=1/C14H18N2O5S/c1-7(11(17)15-10(6-22)14(20)21)16-12(18)8-4-2-3-5-9(8)13(16)19/h2-3,7-10,22H,4-6H2,1H3,(H,15,17)(H,20,21)/p-1/t7-,8+,9+,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=30.6606 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 325.365 g/mol | logS: -1.86926 | SlogP: -1.5094 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.11583 | Sterimol/B1: 2.08827 | Sterimol/B2: 3.43143 | Sterimol/B3: 4.68542 | |||
| Sterimol/B4: 7.57266 | Sterimol/L: 15.4193 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.184 | Positive charged surface: 284.038 | Negative charged surface: 249.147 | Volume: 282.625 | |||
| Hydrophobic surface: 263.245 | Hydrophilic surface: 269.939 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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