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PUBCHEM-ZINC03877649

 MMsINC code: MMs03083362
Type: Neutral
Formula: C11H7ClN2S
SMILES:   Clc1ccccc1-c1nc2SC=Cn2c1
InChI:   InChI=1/C11H7ClN2S/c12-9-4-2-1-3-8(9)10-7-14-5-6-15-11(14)13-10/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.71 g/mol  logS: -4.22817  SlogP: 3.7374  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.71322e-07  Sterimol/B1: 2.18271  Sterimol/B2: 2.18729  Sterimol/B3: 2.46062
  Sterimol/B4: 6.1299  Sterimol/L: 13.7789 
 
 Surface and Volume Properties
  Accessible surface: 413.069  Positive charged surface: 163.662  Negative charged surface: 249.407  Volume: 203.375
  Hydrophobic surface: 375.333  Hydrophilic surface: 37.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.