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PUBCHEM-ZINC06309669

 MMsINC code: MMs03669584
Type: Neutral
Formula: C18H12ClN3O2S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C/c2c[nH]nc2-c2ccccc2)\C#N)cc1
InChI:   InChI=1/C18H12ClN3O2S/c19-15-6-8-16(9-7-15)25(23,24)17(11-20)10-14-12-21-22-18(14)13-4-2-1-3-5-13/h1-10,12H,(H,21,22)/b17-10-

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Potential Energy
Epot(MMFF94)=101.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.832 g/mol  logS: -5.80772  SlogP: 4.06848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208119  Sterimol/B1: 3.44364  Sterimol/B2: 4.42096  Sterimol/B3: 4.90571
  Sterimol/B4: 7.44252  Sterimol/L: 13.6427 
 
 Surface and Volume Properties
  Accessible surface: 576.805  Positive charged surface: 241.379  Negative charged surface: 335.426  Volume: 317.5
  Hydrophobic surface: 400.956  Hydrophilic surface: 175.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.