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ENAMINE-ZINC06550879

 MMsINC code: MMs01671385
Type: Neutral
Formula: C21H21FN2O2S
SMILES:   S(Cc1ccc(F)cc1)C1=N\C(=C/c2ccc(OC)cc2)\C(=O)N1CCC
InChI:   InChI=1/C21H21FN2O2S/c1-3-12-24-20(25)19(13-15-6-10-18(26-2)11-7-15)23-21(24)27-14-16-4-8-17(22)9-5-16/h4-11,13H,3,12,14H2,1-2H3/b19-13+

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Potential Energy
Epot(MMFF94)=74.6379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.475 g/mol  logS: -6.31739  SlogP: 4.9832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416123  Sterimol/B1: 2.10327  Sterimol/B2: 3.15087  Sterimol/B3: 4.05184
  Sterimol/B4: 9.86132  Sterimol/L: 20.7442 
 
 Surface and Volume Properties
  Accessible surface: 672.168  Positive charged surface: 424.57  Negative charged surface: 247.599  Volume: 364.375
  Hydrophobic surface: 582.281  Hydrophilic surface: 89.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.