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ACROSORGANICS-ZINC01671473

MMsINC code: MMs00010514

Type: Neutral
Formula: C8H8S
SMILES:   S(C=C)c1ccccc1
InChI:   InChI=1/C8H8S/c1-2-9-8-6-4-3-5-7-8/h2-7H,1H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=21.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.218 g/mol  logS: -2.66926  SlogP: 2.9222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631022  Sterimol/B1: 2.50609  Sterimol/B2: 3.60356  Sterimol/B3: 3.67
  Sterimol/B4: 3.69566  Sterimol/L: 11.1324 
 
 Surface and Volume Properties
  Accessible surface: 334.141  Positive charged surface: 162.893  Negative charged surface: 171.247  Volume: 143.625
  Hydrophobic surface: 259.744  Hydrophilic surface: 74.397
 
 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.