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NCID-ZINC01693364

 MMsINC code: MMs02324860
Type: Neutral
Formula: C9H12S
SMILES:   S(CC)c1ccc(cc1)C
InChI:   InChI=1/C9H12S/c1-3-10-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.261 g/mol  logS: -3.20741  SlogP: 3.10702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235046  Sterimol/B1: 2.37541  Sterimol/B2: 2.51197  Sterimol/B3: 3.54428
  Sterimol/B4: 4.23579  Sterimol/L: 12.3119 
 
 Surface and Volume Properties
  Accessible surface: 364.292  Positive charged surface: 216.838  Negative charged surface: 147.455  Volume: 163.75
  Hydrophobic surface: 307.71  Hydrophilic surface: 56.582
 
 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.