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CHEMDIV-ZINC06795862

 MMsINC code: MMs01025220
Type: Neutral
Formula: C23H21FN2O2S
SMILES:   s1cccc1CNCc1c2c(n(Cc3ccc(F)cc3)c1C(O)=O)cc(cc2)C
InChI:   InChI=1/C23H21FN2O2S/c1-15-4-9-19-20(13-25-12-18-3-2-10-29-18)22(23(27)28)26(21(19)11-15)14-16-5-7-17(24)8-6-16/h2-11,25H,12-14H2,1H3,(H,27,28)

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Potential Energy
Epot(MMFF94)=64.8605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.497 g/mol  logS: -5.54298  SlogP: 5.98582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779659  Sterimol/B1: 2.39007  Sterimol/B2: 3.26873  Sterimol/B3: 4.2129
  Sterimol/B4: 10.1482  Sterimol/L: 17.7202 
 
 Surface and Volume Properties
  Accessible surface: 665.196  Positive charged surface: 356.555  Negative charged surface: 304.716  Volume: 380.5
  Hydrophobic surface: 565.578  Hydrophilic surface: 99.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.