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ASINEX-ZINC00239018

 MMsINC code: MMs00096588
Type: Neutral
Formula: C11H10ClN3S
SMILES:   Clc1ccc(cc1)C1=NNC(=S)N1CC=C
InChI:   InChI=1/C11H10ClN3S/c1-2-7-15-10(13-14-11(15)16)8-3-5-9(12)6-4-8/h2-6H,1,7H2,(H,14,16)

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Potential Energy
Epot(MMFF94)=77.0437 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: 0.0569636  Sterimol/B1: 2.17144  Sterimol/B2: 2.28597  Sterimol/B3: 3.57988
  Sterimol/B4: 7.42815  Sterimol/L: 13.8025 
 
 Surface and Volume Properties
  Accessible surface: 436.562  Positive charged surface: 183.314  Negative charged surface: 253.248  Volume: 222.875
  Hydrophobic surface: 251.825  Hydrophilic surface: 184.737
 
 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.