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CHEMBLOCK-ZINC04149778

 MMsINC code: MMs00544138
Type: Neutral
Formula: C8H10ClN4S+
SMILES:   ClCCCSc1ncnc2[nH+]c[nH]c12
InChI:   InChI=1/C8H9ClN4S/c9-2-1-3-14-8-6-7(11-4-10-6)12-5-13-8/h4-5H,1-3H2,(H,10,11,12,13)/p+1

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Potential Energy
Epot(MMFF94)=4.26655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.715 g/mol  logS: -3.74726  SlogP: 1.493  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0176723  Sterimol/B1: 2.3786  Sterimol/B2: 2.38024  Sterimol/B3: 2.4228
  Sterimol/B4: 6.18317  Sterimol/L: 14.538 
 
 Surface and Volume Properties
  Accessible surface: 426.682  Positive charged surface: 292.631  Negative charged surface: 134.051  Volume: 199.75
  Hydrophobic surface: 153.779  Hydrophilic surface: 272.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs00544139
CHEMBLOCK-ZINC04149778