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PUBCHEM-ZINC05630971

 MMsINC code: MMs03329164
Type: Neutral
Formula: C14H8Cl2N2O2S
SMILES:   Clc1cc(Cl)ccc1-c1oc(cc1)\C=C\1/SC(=NC/1=O)N
InChI:   InChI=1/C14H8Cl2N2O2S/c15-7-1-3-9(10(16)5-7)11-4-2-8(20-11)6-12-13(19)18-14(17)21-12/h1-6H,(H2,17,18,19)/b12-6-

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Potential Energy
Epot(MMFF94)=38.9297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.202 g/mol  logS: -6.90675  SlogP: 4.1824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423896  Sterimol/B1: 2.22794  Sterimol/B2: 3.12022  Sterimol/B3: 4.70147
  Sterimol/B4: 7.297  Sterimol/L: 14.8476 
 
 Surface and Volume Properties
  Accessible surface: 525.855  Positive charged surface: 221.637  Negative charged surface: 304.218  Volume: 273.125
  Hydrophobic surface: 349.69  Hydrophilic surface: 176.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.