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ENAMINE-ZINC03472640

 MMsINC code: MMs01461951
Type: Neutral
Formula: C15H18ClN5OS
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)N2CCCCC2)n1N
InChI:   InChI=1/C15H18ClN5OS/c16-12-6-4-5-11(9-12)14-18-19-15(21(14)17)23-10-13(22)20-7-2-1-3-8-20/h4-6,9H,1-3,7-8,10,17H2

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Potential Energy
Epot(MMFF94)=58.7654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.862 g/mol  logS: -5.82713  SlogP: 2.4169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167215  Sterimol/B1: 2.46478  Sterimol/B2: 2.99002  Sterimol/B3: 3.29506
  Sterimol/B4: 5.97548  Sterimol/L: 18.6878 
 
 Surface and Volume Properties
  Accessible surface: 593.245  Positive charged surface: 346.144  Negative charged surface: 247.101  Volume: 314.75
  Hydrophobic surface: 440.262  Hydrophilic surface: 152.983
 
 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.