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| SMILES: | s1cccc1C(=O)NCc1nc2cc(ccc2n1CC1OCCC1)C(O)=O |
| InChI: | InChI=1/C19H19N3O4S/c23-18(16-4-2-8-27-16)20-10-17-21-14-9-12(19(24)25)5-6-15(14)22(17)11-13-3-1-7-26-13/h2,4-6,8-9,13H,1,3,7,10-11H2,(H,20,23)(H,24,25)/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=43.2171 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.444 g/mol | logS: -3.91553 | SlogP: 3.4378 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138602 | Sterimol/B1: 3.23552 | Sterimol/B2: 3.54594 | Sterimol/B3: 5.28512 | |||
| Sterimol/B4: 7.99222 | Sterimol/L: 17.7736 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.802 | Positive charged surface: 371.645 | Negative charged surface: 259.157 | Volume: 347 | |||
| Hydrophobic surface: 461.18 | Hydrophilic surface: 169.622 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
