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CHEMBRIDGE-ZINC01166692

 MMsINC code: MMs00678083
Type: Neutral
Formula: C17H9Cl2NO3S
SMILES:   Clc1c(cccc1Cl)-c1oc(cc1)\C=C/1\SC(=O)N(CC#C)C\1=O
InChI:   InChI=1/C17H9Cl2NO3S/c1-2-8-20-16(21)14(24-17(20)22)9-10-6-7-13(23-10)11-4-3-5-12(18)15(11)19/h1,3-7,9H,8H2/b14-9-

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Potential Energy
Epot(MMFF94)=35.7171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.235 g/mol  logS: -7.51865  SlogP: 4.92291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630289  Sterimol/B1: 2.45671  Sterimol/B2: 3.75328  Sterimol/B3: 5.13615
  Sterimol/B4: 6.20208  Sterimol/L: 17.0277 
 
 Surface and Volume Properties
  Accessible surface: 585.96  Positive charged surface: 223.467  Negative charged surface: 362.493  Volume: 311.125
  Hydrophobic surface: 456.264  Hydrophilic surface: 129.696
 
 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.