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ASINEX-ZINC00826331

 MMsINC code: MMs00183140
Type: Neutral
Formula: C16H21ClN2O4S
SMILES:   ClCC(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C(OCC)=O
InChI:   InChI=1/C16H21ClN2O4S/c1-3-23-16(22)12-10(2)13(24-14(12)18-11(20)9-17)15(21)19-7-5-4-6-8-19/h3-9H2,1-2H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=82.4314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.873 g/mol  logS: -4.13388  SlogP: 3.03662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.060685  Sterimol/B1: 2.41578  Sterimol/B2: 2.91386  Sterimol/B3: 4.19424
  Sterimol/B4: 10.1851  Sterimol/L: 16.1091 
 
 Surface and Volume Properties
  Accessible surface: 622.888  Positive charged surface: 391.653  Negative charged surface: 231.235  Volume: 329.25
  Hydrophobic surface: 435.228  Hydrophilic surface: 187.66
 
 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.