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| SMILES: | S(=O)(=O)(N)c1ccccc1NC(=O)C=1C(=O)N2CCCc3c2c(ccc3)C=1O |
| InChI: | InChI=1/C19H17N3O5S/c20-28(26,27)14-9-2-1-8-13(14)21-18(24)15-17(23)12-7-3-5-11-6-4-10-22(16(11)12)19(15)25/h1-3,5,7-9,23H,4,6,10H2,(H,21,24)(H2,20,26,27) |
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Potential Energy Epot(MMFF94)=65.1969 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.427 g/mol | logS: -4.40155 | SlogP: 1.53457 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0282651 | Sterimol/B1: 2.33516 | Sterimol/B2: 2.47368 | Sterimol/B3: 4.27774 | |||
| Sterimol/B4: 7.57646 | Sterimol/L: 16.44 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 577.43 | Positive charged surface: 328.633 | Negative charged surface: 248.796 | Volume: 336.875 | |||
| Hydrophobic surface: 397.831 | Hydrophilic surface: 179.599 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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
