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| SMILES: | Clc1cc2cc(n(c2cc1)C)C(=O)NC(CCSC)C(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C18H22ClN3O4S/c1-10(18(25)26)20-16(23)13(6-7-27-3)21-17(24)15-9-11-8-12(19)4-5-14(11)22(15)2/h4-5,8-10,13H,6-7H2,1-3H3,(H,20,23)(H,21,24)(H,25,26)/p-1/t10-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=46.0607 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.902 g/mol | logS: -4.55185 | SlogP: 1.297 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0646366 | Sterimol/B1: 2.47149 | Sterimol/B2: 3.50802 | Sterimol/B3: 4.12112 | |||
| Sterimol/B4: 11.2937 | Sterimol/L: 17.9254 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.018 | Positive charged surface: 340.792 | Negative charged surface: 330.131 | Volume: 366.125 | |||
| Hydrophobic surface: 471.53 | Hydrophilic surface: 204.488 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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