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ENAMINE-ZINC03272744

 MMsINC code: MMs01343506
Type: Neutral
Formula: C21H17FN2O4S2
SMILES:   s1c(C)c(-c2ccc(F)cc2)c(C(OCC)=O)c1NC1=NS(=O)(=O)c2c1cccc2
InChI:   InChI=1/C21H17FN2O4S2/c1-3-28-21(25)18-17(13-8-10-14(22)11-9-13)12(2)29-20(18)23-19-15-6-4-5-7-16(15)30(26,27)24-19/h4-11H,3H2,1-2H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=86.8167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.507 g/mol  logS: -7.55979  SlogP: 4.60032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601103  Sterimol/B1: 2.23884  Sterimol/B2: 2.5285  Sterimol/B3: 5.28306
  Sterimol/B4: 10.2997  Sterimol/L: 18.0491 
 
 Surface and Volume Properties
  Accessible surface: 679.012  Positive charged surface: 332.78  Negative charged surface: 346.232  Volume: 377.375
  Hydrophobic surface: 531.735  Hydrophilic surface: 147.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.