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PUBCHEM-ZINC00382852

 MMsINC code: MMs02668084
Type: Neutral
Formula: C14H12O2S3
SMILES:   S1\C(\SC=C1C(OCC)=O)=C\C(=S)c1ccccc1
InChI:   InChI=1/C14H12O2S3/c1-2-16-14(15)12-9-18-13(19-12)8-11(17)10-6-4-3-5-7-10/h3-9H,2H2,1H3/b13-8-

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Potential Energy
Epot(MMFF94)=123.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.446 g/mol  logS: -5.58508  SlogP: 4.1305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158181  Sterimol/B1: 1.97908  Sterimol/B2: 2.42164  Sterimol/B3: 2.92453
  Sterimol/B4: 7.6151  Sterimol/L: 16.7469 
 
 Surface and Volume Properties
  Accessible surface: 530.807  Positive charged surface: 263.361  Negative charged surface: 267.446  Volume: 270.375
  Hydrophobic surface: 348.621  Hydrophilic surface: 182.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.