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| SMILES: | S1(=O)C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)Cc1ccccc1 |
| InChI: | InChI=1/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24(16)23)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12-,14+,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=131.66 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.395 g/mol | logS: -2.74838 | SlogP: -0.12373 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0667206 | Sterimol/B1: 2.48979 | Sterimol/B2: 3.10869 | Sterimol/B3: 4.82205 | |||
| Sterimol/B4: 4.90119 | Sterimol/L: 16.5542 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 570.428 | Positive charged surface: 313.067 | Negative charged surface: 237.453 | Volume: 308 | |||
| Hydrophobic surface: 348.811 | Hydrophilic surface: 221.617 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules
