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ASINEX-ZINC00176147

 MMsINC code: MMs00084861
Type: Neutral
Formula: C16H11ClN2OS2
SMILES:   Clc1c2c(sc1C(=O)Nc1sc(C)c(C)c1C#N)cccc2
InChI:   InChI=1/C16H11ClN2OS2/c1-8-9(2)21-16(11(8)7-18)19-15(20)14-13(17)10-5-3-4-6-12(10)22-14/h3-6H,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=66.8084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.862 g/mol  logS: -6.53231  SlogP: 5.35702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00457226  Sterimol/B1: 2.51233  Sterimol/B2: 2.51669  Sterimol/B3: 4.31251
  Sterimol/B4: 6.0651  Sterimol/L: 16.7009 
 
 Surface and Volume Properties
  Accessible surface: 554.47  Positive charged surface: 237.4  Negative charged surface: 311.76  Volume: 299.125
  Hydrophobic surface: 460.631  Hydrophilic surface: 93.839
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.