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COMGENEX-ZINC04908359

 MMsINC code: MMs01167053
Type: Neutral
Formula: C22H18FN3O2S
SMILES:   s1cccc1-c1nn(c(c1)C(=O)NCc1ccc(F)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C22H18FN3O2S/c1-28-18-10-8-17(9-11-18)26-20(13-19(25-26)21-3-2-12-29-21)22(27)24-14-15-4-6-16(23)7-5-15/h2-13H,14H2,1H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.469 g/mol  logS: -5.96883  SlogP: 4.9449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516848  Sterimol/B1: 2.33656  Sterimol/B2: 3.36807  Sterimol/B3: 3.90725
  Sterimol/B4: 12.1657  Sterimol/L: 18.277 
 
 Surface and Volume Properties
  Accessible surface: 690.066  Positive charged surface: 376.396  Negative charged surface: 313.67  Volume: 372
  Hydrophobic surface: 623.789  Hydrophilic surface: 66.277
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.