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ASINEX-ZINC00070383

 MMsINC code: MMs00068935
Type: Neutral
Formula: C11H10ClN3S
SMILES:   Clc1ccccc1C1=NNC(=S)N1CC=C
InChI:   InChI=1/C11H10ClN3S/c1-2-7-15-10(13-14-11(15)16)8-5-3-4-6-9(8)12/h2-6H,1,7H2,(H,14,16)

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Potential Energy
Epot(MMFF94)=62.1724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.741 g/mol  logS: -4.29299  SlogP: 2.3777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214915  Sterimol/B1: 2.097  Sterimol/B2: 2.72772  Sterimol/B3: 5.45143
  Sterimol/B4: 7.26434  Sterimol/L: 12.4999 
 
 Surface and Volume Properties
  Accessible surface: 439.116  Positive charged surface: 187.521  Negative charged surface: 251.595  Volume: 224
  Hydrophobic surface: 259.201  Hydrophilic surface: 179.915
 
 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.