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ACROSORGANICS-ZINC03873647

MMsINC code: MMs00016196

Type: Neutral
Formula: C7H8S
SMILES:   SCc1ccccc1
InChI:   InChI=1/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=22.4162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.207 g/mol  logS: -2.3469  SlogP: 2.3828  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.065701  Sterimol/B1: 2.57223  Sterimol/B2: 3.27473  Sterimol/B3: 3.61749
  Sterimol/B4: 3.61761  Sterimol/L: 10.2214 
 
 Surface and Volume Properties
  Accessible surface: 308.911  Positive charged surface: 166.482  Negative charged surface: 142.429  Volume: 131.125
  Hydrophobic surface: 249.319  Hydrophilic surface: 59.592
 
 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.