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ANALYTICONDISCOVERY-ZINC04235377

 MMsINC code: MMs00031392
Type: Neutral
Formula: C20H18ClF3N2O6S
SMILES:   Clc1ccc(S(=O)(=O)NC2C3OCC(OC(=O)Nc4cc(ccc4)C(F)(F)F)C3OC2)cc
1
InChI:   InChI=1/C20H18ClF3N2O6S/c21-12-4-6-14(7-5-12)33(28,29)26-15-9-30-18-16(10-31-17(15)18)32-19(27)25-13-3-1-2-11(8-13)20(22,23)24/h1-8,15-18,26H,9-10H2,(H,25,27)/t15-,16+,17+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=98.8093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.885 g/mol  logS: -5.66991  SlogP: 3.7321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680865  Sterimol/B1: 2.80595  Sterimol/B2: 4.20676  Sterimol/B3: 5.1796
  Sterimol/B4: 7.41151  Sterimol/L: 18.7333 
 
 Surface and Volume Properties
  Accessible surface: 720.394  Positive charged surface: 344.3  Negative charged surface: 376.094  Volume: 393.375
  Hydrophobic surface: 469.866  Hydrophilic surface: 250.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.