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NCID-ZINC01704972

 MMsINC code: MMs02333628
Type: Neutral
Formula: C9H9ClS
SMILES:   Clc1ccccc1SCC=C
InChI:   InChI=1/C9H9ClS/c1-2-7-11-9-6-4-3-5-8(9)10/h2-6H,1,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.69 g/mol  logS: -3.6368  SlogP: 3.6181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375928  Sterimol/B1: 2.33277  Sterimol/B2: 3.27824  Sterimol/B3: 3.89021
  Sterimol/B4: 5.18576  Sterimol/L: 12.4825 
 
 Surface and Volume Properties
  Accessible surface: 378.692  Positive charged surface: 169.84  Negative charged surface: 208.852  Volume: 174.625
  Hydrophobic surface: 295.912  Hydrophilic surface: 82.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.