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ASINEX-ZINC04303383

 MMsINC code: MMs00323571
Type: Ionized
Formula: C17H21ClN3OS+
SMILES:   Clc1ccccc1Cc1sc(nc1)NC(=O)C[NH+]1CCCCC1
InChI:   InChI=1/C17H20ClN3OS/c18-15-7-3-2-6-13(15)10-14-11-19-17(23-14)20-16(22)12-21-8-4-1-5-9-21/h2-3,6-7,11H,1,4-5,8-10,12H2,(H,19,20,22)/p+1

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Potential Energy
Epot(MMFF94)=35.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.894 g/mol  logS: -4.37613  SlogP: 2.39457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521558  Sterimol/B1: 2.2571  Sterimol/B2: 3.2541  Sterimol/B3: 4.78921
  Sterimol/B4: 5.54637  Sterimol/L: 18.4691 
 
 Surface and Volume Properties
  Accessible surface: 610.073  Positive charged surface: 400.995  Negative charged surface: 209.078  Volume: 330.125
  Hydrophobic surface: 523.141  Hydrophilic surface: 86.932
 
 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:


MMs00323570
ASINEX-ZINC04303383