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ASINEX-ZINC00675799

 MMsINC code: MMs00148043
Type: Neutral
Formula: C18H13ClN2OS2
SMILES:   Clc1c2c(sc1C(=O)Nc1sc3c(CCCC3)c1C#N)cccc2
InChI:   InChI=1/C18H13ClN2OS2/c19-15-11-6-2-4-8-14(11)23-16(15)17(22)21-18-12(9-20)10-5-1-3-7-13(10)24-18/h2,4,6,8H,1,3,5,7H2,(H,21,22)

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Potential Energy
Epot(MMFF94)=65.8892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.9 g/mol  logS: -7.14726  SlogP: 5.61892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00885399  Sterimol/B1: 2.94585  Sterimol/B2: 2.95812  Sterimol/B3: 4.25579
  Sterimol/B4: 6.18059  Sterimol/L: 18.0423 
 
 Surface and Volume Properties
  Accessible surface: 586.834  Positive charged surface: 291.804  Negative charged surface: 289.494  Volume: 324.375
  Hydrophobic surface: 492.775  Hydrophilic surface: 94.059
 
 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.