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PUBCHEM-ZINC00323868

 MMsINC code: MMs02654188
Type: Neutral
Formula: C15H23ClN4OS
SMILES:   Clc1nc(SCC(=O)NC(CC)C)nc(N2CCCCC2)c1
InChI:   InChI=1/C15H23ClN4OS/c1-3-11(2)17-14(21)10-22-15-18-12(16)9-13(19-15)20-7-5-4-6-8-20/h9,11H,3-8,10H2,1-2H3,(H,17,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=38.5663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.895 g/mol  logS: -4.97801  SlogP: 3.1271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402159  Sterimol/B1: 2.26325  Sterimol/B2: 5.02956  Sterimol/B3: 5.24993
  Sterimol/B4: 5.28974  Sterimol/L: 18.4228 
 
 Surface and Volume Properties
  Accessible surface: 623.098  Positive charged surface: 402.76  Negative charged surface: 220.338  Volume: 323.875
  Hydrophobic surface: 460.586  Hydrophilic surface: 162.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.