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CHEMDIV-ZINC05036376

 MMsINC code: MMs00982152
Type: Neutral
Formula: C23H21FN2OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(F)cc1)C(=O)NCCc1ccc(cc1)C
InChI:   InChI=1/C23H21FN2OS/c1-16-2-4-17(5-3-16)10-12-25-23(27)21-14-22-20(11-13-28-22)26(21)15-18-6-8-19(24)9-7-18/h2-9,11,13-14H,10,12,15H2,1H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.498 g/mol  logS: -5.85656  SlogP: 5.43749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447112  Sterimol/B1: 3.39879  Sterimol/B2: 3.90944  Sterimol/B3: 5.28095
  Sterimol/B4: 6.95789  Sterimol/L: 18.8537 
 
 Surface and Volume Properties
  Accessible surface: 673.468  Positive charged surface: 348.884  Negative charged surface: 324.584  Volume: 378.5
  Hydrophobic surface: 628.566  Hydrophilic surface: 44.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.