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ASINEX-ZINC02374336

 MMsINC code: MMs00270455
Type: Ionized
Formula: C19H21ClN3OS+
SMILES:   Clc1ccc(cc1)C(=O)Nc1sc2c(CC([NH2+]C2(C)C)(C)C)c1C#N
InChI:   InChI=1/C19H20ClN3OS/c1-18(2)9-13-14(10-21)17(25-15(13)19(3,4)23-18)22-16(24)11-5-7-12(20)8-6-11/h5-8,23H,9H2,1-4H3,(H,22,24)/p+1

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Potential Energy
Epot(MMFF94)=74.5225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.916 g/mol  logS: -5.76684  SlogP: 3.97015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602574  Sterimol/B1: 2.89975  Sterimol/B2: 3.93107  Sterimol/B3: 4.31841
  Sterimol/B4: 6.37923  Sterimol/L: 18.5103 
 
 Surface and Volume Properties
  Accessible surface: 617.878  Positive charged surface: 334.13  Negative charged surface: 283.748  Volume: 353.375
  Hydrophobic surface: 440.148  Hydrophilic surface: 177.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00270454
ASINEX-ZINC02374336