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| SMILES: | S(=O)([O-])(=[NH])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/h1-3,5,7-9H,4,6,10H2,(H4,20,21,23,24,25,26,27)/p-1 |
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Potential Energy Epot(MMFF94)=52.2773 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.419 g/mol | logS: -4.42594 | SlogP: 1.85877 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0777117 | Sterimol/B1: 2.35652 | Sterimol/B2: 2.92536 | Sterimol/B3: 5.8059 | |||
| Sterimol/B4: 6.76808 | Sterimol/L: 16.6559 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.174 | Positive charged surface: 319.239 | Negative charged surface: 282.935 | Volume: 335.5 | |||
| Hydrophobic surface: 432.635 | Hydrophilic surface: 169.539 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 3 | 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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