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PUBCHEM-ZINC00562889

 MMsINC code: MMs02704123
Type: Neutral
Formula: C12H11FN2S
SMILES:   s1c2CCCc2nc1Nc1ccc(F)cc1
InChI:   InChI=1/C12H11FN2S/c13-8-4-6-9(7-5-8)14-12-15-10-2-1-3-11(10)16-12/h4-7H,1-3H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.298 g/mol  logS: -3.49806  SlogP: 3.51444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336719  Sterimol/B1: 2.097  Sterimol/B2: 3.28209  Sterimol/B3: 3.78075
  Sterimol/B4: 4.41272  Sterimol/L: 14.1153 
 
 Surface and Volume Properties
  Accessible surface: 433.02  Positive charged surface: 269.146  Negative charged surface: 163.874  Volume: 211.5
  Hydrophobic surface: 383.95  Hydrophilic surface: 49.07
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.