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CHEMBLOCK-ZINC04357006

 MMsINC code: MMs00548779
Type: Neutral
Formula: C19H14F2N2S
SMILES:   s1cccc1C1N(N=C(C1)c1ccc(F)cc1)c1cc(F)ccc1
InChI:   InChI=1/C19H14F2N2S/c20-14-8-6-13(7-9-14)17-12-18(19-5-2-10-24-19)23(22-17)16-4-1-3-15(21)11-16/h1-11,18H,12H2/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.397 g/mol  logS: -5.57658  SlogP: 5.4775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073209  Sterimol/B1: 2.50081  Sterimol/B2: 3.68495  Sterimol/B3: 4.01217
  Sterimol/B4: 9.16458  Sterimol/L: 15.4148 
 
 Surface and Volume Properties
  Accessible surface: 559.65  Positive charged surface: 267.087  Negative charged surface: 292.563  Volume: 307.25
  Hydrophobic surface: 547.602  Hydrophilic surface: 12.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.