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| SMILES: | Clc1ccc(cc1NC=1SC2C(N=1)CS(=O)(=O)C2)C(=O)NCCc1c2c([nH]c1)cc cc2 |
| InChI: | InChI=1/C22H21ClN4O3S2/c23-16-6-5-13(9-18(16)26-22-27-19-11-32(29,30)12-20(19)31-22)21(28)24-8-7-14-10-25-17-4-2-1-3-15(14)17/h1-6,9-10,19-20,25H,7-8,11-12H2,(H,24,28)(H,26,27)/t19-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=86.6769 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 489.02 g/mol | logS: -6.13812 | SlogP: 3.47407 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0535869 | Sterimol/B1: 2.47385 | Sterimol/B2: 3.96483 | Sterimol/B3: 6.06524 | |||
| Sterimol/B4: 8.94283 | Sterimol/L: 19.0978 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 744.856 | Positive charged surface: 387.854 | Negative charged surface: 353.046 | Volume: 414.5 | |||
| Hydrophobic surface: 519.186 | Hydrophilic surface: 225.67 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.