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PUBCHEM-ZINC02037138

 MMsINC code: MMs02861685
Type: Neutral
Formula: C10H12S2
SMILES:   S1C(SCC1C)c1ccccc1
InChI:   InChI=1/C10H12S2/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.338 g/mol  logS: -3.69898  SlogP: 3.6492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667978  Sterimol/B1: 2.76161  Sterimol/B2: 3.09528  Sterimol/B3: 4.34783
  Sterimol/B4: 4.65259  Sterimol/L: 12.5615 
 
 Surface and Volume Properties
  Accessible surface: 394.821  Positive charged surface: 225.203  Negative charged surface: 169.617  Volume: 189.625
  Hydrophobic surface: 308.804  Hydrophilic surface: 86.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.