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ASINEX-ZINC04970990

 MMsINC code: MMs00418764
Type: Neutral
Formula: C20H14Cl2N2OS
SMILES:   Clc1ccc(Cl)cc1NC(=O)c1n(c2c(scc2)c1)Cc1ccccc1
InChI:   InChI=1/C20H14Cl2N2OS/c21-14-6-7-15(22)16(10-14)23-20(25)18-11-19-17(8-9-26-19)24(18)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.317 g/mol  logS: -6.55073  SlogP: 6.5766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731447  Sterimol/B1: 2.19673  Sterimol/B2: 2.3756  Sterimol/B3: 4.70893
  Sterimol/B4: 9.15327  Sterimol/L: 15.6672 
 
 Surface and Volume Properties
  Accessible surface: 578.608  Positive charged surface: 229.847  Negative charged surface: 348.761  Volume: 344.375
  Hydrophobic surface: 538.876  Hydrophilic surface: 39.732
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.