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PUBCHEM-ZINC06482246

 MMsINC code: MMs03758595
Type: Neutral
Formula: C16H14O2S3
SMILES:   s1c(ccc1-c1sccc1)-c1sc(cc1)CCC(OC)=O
InChI:   InChI=1/C16H14O2S3/c1-18-16(17)9-5-11-4-6-14(20-11)15-8-7-13(21-15)12-3-2-10-19-12/h2-4,6-8,10H,5,9H2,1H3

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Potential Energy
Epot(MMFF94)=38.6608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.484 g/mol  logS: -5.55213  SlogP: 5.31067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0193692  Sterimol/B1: 2.41694  Sterimol/B2: 3.5574  Sterimol/B3: 4.04642
  Sterimol/B4: 4.44293  Sterimol/L: 20.7533 
 
 Surface and Volume Properties
  Accessible surface: 581.799  Positive charged surface: 313.226  Negative charged surface: 268.572  Volume: 300.25
  Hydrophobic surface: 537.036  Hydrophilic surface: 44.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.