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ALFAAESAR-ZINC00153312

MMsINC code: MMs00019936

Type: Neutral
Formula: C7H7IS
SMILES:   Ic1ccccc1SC
InChI:   InChI=1/C7H7IS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=32.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.103 g/mol  logS: -3.3978  SlogP: 3.0131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202625  Sterimol/B1: 2.37456  Sterimol/B2: 2.37543  Sterimol/B3: 4.06752
  Sterimol/B4: 5.71744  Sterimol/L: 10.1221 
 
 Surface and Volume Properties
  Accessible surface: 344.229  Positive charged surface: 133.201  Negative charged surface: 211.029  Volume: 161.25
  Hydrophobic surface: 312.751  Hydrophilic surface: 31.478
 
 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.