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CHEMBRIDGE-ZINC02816976

 MMsINC code: MMs00718127
Type: Neutral
Formula: C14H14INO3S
SMILES:   Ic1cc(ccc1O)\C=C/1\SC(=O)N(CCCC)C\1=O
InChI:   InChI=1/C14H14INO3S/c1-2-3-6-16-13(18)12(20-14(16)19)8-9-4-5-11(17)10(15)7-9/h4-5,7-8,17H,2-3,6H2,1H3/b12-8-

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Potential Energy
Epot(MMFF94)=49.4226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.24 g/mol  logS: -4.65844  SlogP: 3.8332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327105  Sterimol/B1: 2.37963  Sterimol/B2: 3.50699  Sterimol/B3: 4.27765
  Sterimol/B4: 6.1236  Sterimol/L: 17.382 
 
 Surface and Volume Properties
  Accessible surface: 548.611  Positive charged surface: 269.842  Negative charged surface: 278.768  Volume: 286.5
  Hydrophobic surface: 380.743  Hydrophilic surface: 167.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.