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| SMILES: | S(CCC(NC=O)C(=O)NC(Cc1ccccc1)C(=O)[O-])C |
| InChI: | InChI=1/C15H20N2O4S/c1-22-8-7-12(16-10-18)14(19)17-13(15(20)21)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,16,18)(H,17,19)(H,20,21)/p-1/t12-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=56.9287 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.393 g/mol | logS: -3.11127 | SlogP: -0.66853 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.251096 | Sterimol/B1: 2.19664 | Sterimol/B2: 5.2234 | Sterimol/B3: 6.02327 | |||
| Sterimol/B4: 6.96789 | Sterimol/L: 13.5118 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 551.353 | Positive charged surface: 322.093 | Negative charged surface: 229.26 | Volume: 306 | |||
| Hydrophobic surface: 335.212 | Hydrophilic surface: 216.141 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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