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ASINEX-ZINC04971177

 MMsINC code: MMs00418865
Type: Neutral
Formula: C15H13ClN2OS
SMILES:   Clc1cc(NC(=O)c2n(c3c(scc3)c2)C)c(cc1)C
InChI:   InChI=1/C15H13ClN2OS/c1-9-3-4-10(16)7-11(9)17-15(19)13-8-14-12(18(13)2)5-6-20-14/h3-8H,1-2H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.801 g/mol  logS: -4.20901  SlogP: 4.81312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245  Sterimol/B1: 2.27682  Sterimol/B2: 2.55443  Sterimol/B3: 3.35021
  Sterimol/B4: 7.39041  Sterimol/L: 15.7943 
 
 Surface and Volume Properties
  Accessible surface: 504.444  Positive charged surface: 224.874  Negative charged surface: 279.571  Volume: 270.75
  Hydrophobic surface: 470.537  Hydrophilic surface: 33.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.