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ASINEX-ZINC04386628

 MMsINC code: MMs00331282
Type: Neutral
Formula: C12H12ClN3O2S
SMILES:   Clc1ccccc1OCCSC=1NC(N)=CC(=O)N=1
InChI:   InChI=1/C12H12ClN3O2S/c13-8-3-1-2-4-9(8)18-5-6-19-12-15-10(14)7-11(17)16-12/h1-4,7H,5-6H2,(H3,14,15,16,17)

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Potential Energy
Epot(MMFF94)=18.0451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.766 g/mol  logS: -4.33957  SlogP: 1.7379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00511407  Sterimol/B1: 2.37326  Sterimol/B2: 2.37731  Sterimol/B3: 2.52223
  Sterimol/B4: 6.37533  Sterimol/L: 17.3048 
 
 Surface and Volume Properties
  Accessible surface: 523.509  Positive charged surface: 276.855  Negative charged surface: 246.654  Volume: 254.125
  Hydrophobic surface: 319.784  Hydrophilic surface: 203.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.