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| SMILES: | Clc1ccc(NS(=O)(=O)c2cc(C(OCC(=O)NC(C)C3C4CC(C3)CC4)=O)c(O)cc 2)cc1 |
| InChI: | InChI=1/C24H27ClN2O6S/c1-14(20-11-15-2-3-16(20)10-15)26-23(29)13-33-24(30)21-12-19(8-9-22(21)28)34(31,32)27-18-6-4-17(25)5-7-18/h4-9,12,14-16,20,27-28H,2-3,10-11,13H2,1H3,(H,26,29)/t14-,15-,16+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=101.66 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 507.007 g/mol | logS: -6.88812 | SlogP: 3.9441 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0779879 | Sterimol/B1: 3.29676 | Sterimol/B2: 4.34369 | Sterimol/B3: 6.09486 | |||
| Sterimol/B4: 8.24133 | Sterimol/L: 17.9198 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 753.063 | Positive charged surface: 439.263 | Negative charged surface: 313.8 | Volume: 447.75 | |||
| Hydrophobic surface: 549.428 | Hydrophilic surface: 203.635 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.