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KEYORGANICS-ZINC01398510

 MMsINC code: MMs02104897
Type: Neutral
Formula: C14H14O2S3
SMILES:   s1c2S(=O)(=O)CCC(Sc3cc(ccc3)C)c2cc1
InChI:   InChI=1/C14H14O2S3/c1-10-3-2-4-11(9-10)18-13-6-8-19(15,16)14-12(13)5-7-17-14/h2-5,7,9,13H,6,8H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=68.3079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.462 g/mol  logS: -5.10441  SlogP: 4.16282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636379  Sterimol/B1: 3.20344  Sterimol/B2: 3.73674  Sterimol/B3: 4.38711
  Sterimol/B4: 5.37284  Sterimol/L: 14.6853 
 
 Surface and Volume Properties
  Accessible surface: 494.617  Positive charged surface: 218.087  Negative charged surface: 276.53  Volume: 267.25
  Hydrophobic surface: 400.978  Hydrophilic surface: 93.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.