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NCID-ZINC01611105

 MMsINC code: MMs02261816
Type: Neutral
Formula: C11H8Cl2N6S2
SMILES:   Clc1cc(Cl)ccc1C(Nc1scnn1)Nc1scnn1
InChI:   InChI=1/C11H8Cl2N6S2/c12-6-1-2-7(8(13)3-6)9(16-10-18-14-4-20-10)17-11-19-15-5-21-11/h1-5,9H,(H,16,18)(H,17,19)

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Potential Energy
Epot(MMFF94)=35.5324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.265 g/mol  logS: -5.76577  SlogP: 4.0147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602987  Sterimol/B1: 2.73005  Sterimol/B2: 3.449  Sterimol/B3: 4.53021
  Sterimol/B4: 6.90658  Sterimol/L: 13.6486 
 
 Surface and Volume Properties
  Accessible surface: 519.661  Positive charged surface: 209.418  Negative charged surface: 310.243  Volume: 277.625
  Hydrophobic surface: 355.569  Hydrophilic surface: 164.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.