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PUBCHEM-ZINC00574014

 MMsINC code: MMs02707620
Type: Neutral
Formula: C12H11ClN2OS
SMILES:   Clc1ccccc1Nc1sc(C(=O)C)c(n1)C
InChI:   InChI=1/C12H11ClN2OS/c1-7-11(8(2)16)17-12(14-7)15-10-6-4-3-5-9(10)13/h3-6H,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=65.2891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.752 g/mol  logS: -3.98944  SlogP: 4.05112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013579  Sterimol/B1: 2.09288  Sterimol/B2: 2.53799  Sterimol/B3: 2.81952
  Sterimol/B4: 7.39231  Sterimol/L: 14.0407 
 
 Surface and Volume Properties
  Accessible surface: 462.021  Positive charged surface: 216.183  Negative charged surface: 245.838  Volume: 233.25
  Hydrophobic surface: 403.968  Hydrophilic surface: 58.053
 
 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.