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ACROSORGANICS-ZINC01639563

MMsINC code: MMs00010039

Type: Neutral
Formula: C7H7S-
SMILES:   [S-]c1ccccc1C
InChI:   InChI=1/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3/p-1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=16.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.199 g/mol  logS: -2.69713  SlogP: 1.90082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303465  Sterimol/B1: 2.38119  Sterimol/B2: 2.38122  Sterimol/B3: 3.5472
  Sterimol/B4: 5.26698  Sterimol/L: 8.858 
 
 Surface and Volume Properties
  Accessible surface: 297.625  Positive charged surface: 132.007  Negative charged surface: 165.618  Volume: 130.125
  Hydrophobic surface: 232.311  Hydrophilic surface: 65.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  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


MMs00010040
ACROSORGANICS-ZINC01639563