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CHEMBRIDGE-ZINC05010173

 MMsINC code: MMs00826007
Type: Neutral
Formula: C17H16O4S3
SMILES:   S1C(C(OCC)=O)=C(SC1=CC(=S)c1ccccc1)C(OCC)=O
InChI:   InChI=1/C17H16O4S3/c1-3-20-16(18)14-15(17(19)21-4-2)24-13(23-14)10-12(22)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=136.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.509 g/mol  logS: -6.61926  SlogP: 4.0638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270117  Sterimol/B1: 2.13432  Sterimol/B2: 2.18306  Sterimol/B3: 4.77242
  Sterimol/B4: 10.2916  Sterimol/L: 17.1466 
 
 Surface and Volume Properties
  Accessible surface: 649.08  Positive charged surface: 354.94  Negative charged surface: 294.14  Volume: 336.625
  Hydrophobic surface: 427.498  Hydrophilic surface: 221.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.