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CHEMBLOCK-ZINC04473732

 MMsINC code: MMs00552341
Type: Neutral
Formula: C14H8Cl2N2O2S
SMILES:   Clc1c(cccc1Cl)-c1oc(cc1)\C=C\1/SC(NC/1=O)=N
InChI:   InChI=1/C14H8Cl2N2O2S/c15-9-3-1-2-8(12(9)16)10-5-4-7(20-10)6-11-13(19)18-14(17)21-11/h1-6H,(H2,17,18,19)/b11-6-

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Potential Energy
Epot(MMFF94)=33.8735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.202 g/mol  logS: -6.90675  SlogP: 4.39207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448894  Sterimol/B1: 2.21527  Sterimol/B2: 3.29902  Sterimol/B3: 4.75809
  Sterimol/B4: 7.15451  Sterimol/L: 14.9455 
 
 Surface and Volume Properties
  Accessible surface: 522.595  Positive charged surface: 221.458  Negative charged surface: 301.137  Volume: 270.75
  Hydrophobic surface: 346.744  Hydrophilic surface: 175.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.