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ASINEX-ZINC00752177

 MMsINC code: MMs00156475
Type: Neutral
Formula: C21H21ClN2OS
SMILES:   Clc1c2c(sc1C(=O)NC1CCN(CC1)Cc1ccccc1)cccc2
InChI:   InChI=1/C21H21ClN2OS/c22-19-17-8-4-5-9-18(17)26-20(19)21(25)23-16-10-12-24(13-11-16)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H,23,25)

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Potential Energy
Epot(MMFF94)=57.0926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.931 g/mol  logS: -6.13682  SlogP: 5.2155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066209  Sterimol/B1: 2.35244  Sterimol/B2: 3.29736  Sterimol/B3: 5.64031
  Sterimol/B4: 6.84376  Sterimol/L: 19.1604 
 
 Surface and Volume Properties
  Accessible surface: 645.535  Positive charged surface: 359.858  Negative charged surface: 280.531  Volume: 361.5
  Hydrophobic surface: 609.067  Hydrophilic surface: 36.468
 
 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


MMs00156476
ASINEX-ZINC00752177