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NCID-ZINC01558209

 MMsINC code: MMs02221248
Type: Neutral
Formula: C10H12S3
SMILES:   S1CCCSC1Sc1ccccc1
InChI:   InChI=1/C10H12S3/c1-2-5-9(6-3-1)13-10-11-7-4-8-12-10/h1-3,5-6,10H,4,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.404 g/mol  logS: -4.17714  SlogP: 3.9324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976751  Sterimol/B1: 2.65122  Sterimol/B2: 3.66119  Sterimol/B3: 3.66707
  Sterimol/B4: 5.80173  Sterimol/L: 11.7781 
 
 Surface and Volume Properties
  Accessible surface: 401.53  Positive charged surface: 221.657  Negative charged surface: 179.873  Volume: 209
  Hydrophobic surface: 306.518  Hydrophilic surface: 95.012
 
 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.