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| SMILES: | Clc1ccccc1C(=O)Nc1sc2c(CCCC2)c1C(=O)NC(OCC)=O |
| InChI: | InChI=1/C19H19ClN2O4S/c1-2-26-19(25)22-17(24)15-12-8-4-6-10-14(12)27-18(15)21-16(23)11-7-3-5-9-13(11)20/h3,5,7,9H,2,4,6,8,10H2,1H3,(H,21,23)(H,22,24,25) |
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Potential Energy Epot(MMFF94)=69.5535 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.89 g/mol | logS: -6.08045 | SlogP: 4.41884 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0510676 | Sterimol/B1: 2.14817 | Sterimol/B2: 2.48384 | Sterimol/B3: 4.84361 | |||
| Sterimol/B4: 12.6288 | Sterimol/L: 16.1582 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.583 | Positive charged surface: 389.32 | Negative charged surface: 272.263 | Volume: 355.375 | |||
| Hydrophobic surface: 536.306 | Hydrophilic surface: 125.277 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: no related molecules available.