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ASINEX-ZINC01379124

 MMsINC code: MMs00251901
Type: Neutral
Formula: C17H18ClN3O2S
SMILES:   Clc1cc(ccc1)C(=O)Nc1sc(C(=O)N2CCCCC2)c(n1)C
InChI:   InChI=1/C17H18ClN3O2S/c1-11-14(16(23)21-8-3-2-4-9-21)24-17(19-11)20-15(22)12-6-5-7-13(18)10-12/h5-7,10H,2-4,8-9H2,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=62.5546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.869 g/mol  logS: -4.82113  SlogP: 3.98332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403664  Sterimol/B1: 2.22243  Sterimol/B2: 3.09532  Sterimol/B3: 3.67173
  Sterimol/B4: 8.45806  Sterimol/L: 18.0741 
 
 Surface and Volume Properties
  Accessible surface: 600.472  Positive charged surface: 339.186  Negative charged surface: 261.286  Volume: 323.75
  Hydrophobic surface: 515.64  Hydrophilic surface: 84.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.