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NCID-ZINC01668498

 MMsINC code: MMs02304578
Type: Neutral
Formula: C12H11ClN2S
SMILES:   Clc1c2c(cccc2)c(cc1)CSC(N)=N
InChI:   InChI=1/C12H11ClN2S/c13-11-6-5-8(7-16-12(14)15)9-3-1-2-4-10(9)11/h1-6H,7H2,(H3,14,15)

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Potential Energy
Epot(MMFF94)=24.8237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.753 g/mol  logS: -5.49777  SlogP: 3.88627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060944  Sterimol/B1: 1.54228  Sterimol/B2: 4.59895  Sterimol/B3: 4.76689
  Sterimol/B4: 5.4329  Sterimol/L: 13.4926 
 
 Surface and Volume Properties
  Accessible surface: 440.979  Positive charged surface: 217.151  Negative charged surface: 214.312  Volume: 226.5
  Hydrophobic surface: 290.527  Hydrophilic surface: 150.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.