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OTAVA-ZINC05376953

 MMsINC code: MMs02596124
Type: Neutral
Formula: C18H15FN2OS
SMILES:   S\1\C(=C\c2cc(F)ccc2)\C(=O)N/C/1=N/c1ccc(cc1)CC
InChI:   InChI=1/C18H15FN2OS/c1-2-12-6-8-15(9-7-12)20-18-21-17(22)16(23-18)11-13-4-3-5-14(19)10-13/h3-11H,2H2,1H3,(H,20,21,22)/b16-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.395 g/mol  logS: -6.29341  SlogP: 4.27967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455497  Sterimol/B1: 2.49524  Sterimol/B2: 3.92585  Sterimol/B3: 4.19789
  Sterimol/B4: 7.26265  Sterimol/L: 15.4878 
 
 Surface and Volume Properties
  Accessible surface: 564.496  Positive charged surface: 309.132  Negative charged surface: 255.364  Volume: 298.25
  Hydrophobic surface: 430.761  Hydrophilic surface: 133.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.