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ENAMINE-ZINC03328085

 MMsINC code: MMs01374727
Type: Neutral
Formula: C21H14F2N2O2S
SMILES:   s1c2c(nc1NC(=O)c1ccccc1OCc1ccccc1)c(F)cc(F)c2
InChI:   InChI=1/C21H14F2N2O2S/c22-14-10-16(23)19-18(11-14)28-21(24-19)25-20(26)15-8-4-5-9-17(15)27-12-13-6-2-1-3-7-13/h1-11H,12H2,(H,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.417 g/mol  logS: -7.04996  SlogP: 5.6722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365698  Sterimol/B1: 2.56207  Sterimol/B2: 3.61701  Sterimol/B3: 3.62057
  Sterimol/B4: 11.238  Sterimol/L: 15.6859 
 
 Surface and Volume Properties
  Accessible surface: 645.384  Positive charged surface: 322.566  Negative charged surface: 322.818  Volume: 345
  Hydrophobic surface: 572.281  Hydrophilic surface: 73.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.