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PUBCHEM-ZINC05889412

 MMsINC code: MMs03430939
Type: Neutral
Formula: C7H7IS
SMILES:   Ic1ccccc1CS
InChI:   InChI=1/C7H7IS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.103 g/mol  logS: -3.33842  SlogP: 2.9874  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0654738  Sterimol/B1: 2.4979  Sterimol/B2: 2.59968  Sterimol/B3: 3.38382
  Sterimol/B4: 6.46415  Sterimol/L: 10.2151 
 
 Surface and Volume Properties
  Accessible surface: 343.032  Positive charged surface: 141.413  Negative charged surface: 201.619  Volume: 159.25
  Hydrophobic surface: 289.185  Hydrophilic surface: 53.847
 
 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.