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| SMILES: | S(=O)(=O)(N(Cc1ccccc1)c1ccccc1)c1cc(ccc1)C(=O)NC1CCCc2c1cccc 2 |
| InChI: | InChI=1/C30H28N2O3S/c33-30(31-29-20-10-14-24-13-7-8-19-28(24)29)25-15-9-18-27(21-25)36(34,35)32(26-16-5-2-6-17-26)22-23-11-3-1-4-12-23/h1-9,11-13,15-19,21,29H,10,14,20,22H2,(H,31,33)/t29-/m1/s1 |
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Potential Energy Epot(MMFF94)=129.549 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 496.631 g/mol | logS: -7.70509 | SlogP: 6.25137 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0884788 | Sterimol/B1: 2.4951 | Sterimol/B2: 4.25951 | Sterimol/B3: 4.55161 | |||
| Sterimol/B4: 7.74638 | Sterimol/L: 18.3432 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.084 | Positive charged surface: 374.375 | Negative charged surface: 331.709 | Volume: 472.875 | |||
| Hydrophobic surface: 615.731 | Hydrophilic surface: 90.353 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.