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ASINEX-ZINC04578314

 MMsINC code: MMs00353482
Type: Neutral
Formula: C21H31ClN2OS
SMILES:   Clc1ccc(cc1)CSCC(=O)NN=C1CCCCCCCCCCC1
InChI:   InChI=1/C21H31ClN2OS/c22-19-14-12-18(13-15-19)16-26-17-21(25)24-23-20-10-8-6-4-2-1-3-5-7-9-11-20/h12-15H,1-11,16-17H2,(H,24,25)

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Potential Energy
Epot(MMFF94)=135.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.011 g/mol  logS: -7.71798  SlogP: 6.6165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975519  Sterimol/B1: 3.48694  Sterimol/B2: 3.90642  Sterimol/B3: 5.75056
  Sterimol/B4: 6.1028  Sterimol/L: 20.2333 
 
 Surface and Volume Properties
  Accessible surface: 692.559  Positive charged surface: 426.015  Negative charged surface: 266.544  Volume: 397.25
  Hydrophobic surface: 608.853  Hydrophilic surface: 83.706
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.