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ENAMINE-ZINC03194075

 MMsINC code: MMs01302275
Type: Neutral
Formula: C20H17F3N2O3S
SMILES:   S=C1NC(C(C(OCC)=O)=C(N1)C(F)(F)F)c1cc(Oc2ccccc2)ccc1
InChI:   InChI=1/C20H17F3N2O3S/c1-2-27-18(26)15-16(24-19(29)25-17(15)20(21,22)23)12-7-6-10-14(11-12)28-13-8-4-3-5-9-13/h3-11,16H,2H2,1H3,(H2,24,25,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.427 g/mol  logS: -6.91975  SlogP: 4.8926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965225  Sterimol/B1: 2.50625  Sterimol/B2: 2.90332  Sterimol/B3: 4.91362
  Sterimol/B4: 11.2951  Sterimol/L: 16.3442 
 
 Surface and Volume Properties
  Accessible surface: 650.103  Positive charged surface: 315.929  Negative charged surface: 334.174  Volume: 356.75
  Hydrophobic surface: 407.176  Hydrophilic surface: 242.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.