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SIAL-ZINC04823376

 MMsINC code: MMs03926029
Type: Neutral
Formula: C8H7S3+
SMILES:   [S+](C)=C1SSc2c1cccc2
InChI:   InChI=1/C8H7S3/c1-9-8-6-4-2-3-5-7(6)10-11-8/h2-5H,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.342 g/mol  logS: -5.14269  SlogP: 2.6309  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0118548  Sterimol/B1: 2.37447  Sterimol/B2: 2.37592  Sterimol/B3: 3.49131
  Sterimol/B4: 5.16002  Sterimol/L: 11.7689 
 
 Surface and Volume Properties
  Accessible surface: 361.905  Positive charged surface: 147.297  Negative charged surface: 214.608  Volume: 171.75
  Hydrophobic surface: 325.614  Hydrophilic surface: 36.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.