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NCID-ZINC04777472

 MMsINC code: MMs02404694
Type: Neutral
Formula: C10H9S3+
SMILES:   [S+](C)=C1SSC(=C1)c1ccccc1
InChI:   InChI=1/C10H9S3/c1-11-10-7-9(12-13-10)8-5-3-2-4-6-8/h2-7H,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.38 g/mol  logS: -5.68454  SlogP: 3.2648  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00621316  Sterimol/B1: 2.37419  Sterimol/B2: 2.37592  Sterimol/B3: 3.67801
  Sterimol/B4: 4.62964  Sterimol/L: 14.0816 
 
 Surface and Volume Properties
  Accessible surface: 401.195  Positive charged surface: 165.102  Negative charged surface: 236.093  Volume: 203.5
  Hydrophobic surface: 351.356  Hydrophilic surface: 49.839
 
 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.