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PUBCHEM-ZINC02011121

 MMsINC code: MMs02849249
Type: Neutral
Formula: C6H9ClN4S
SMILES:   Clc1nc(nc(SC)n1)NCC
InChI:   InChI=1/C6H9ClN4S/c1-3-8-5-9-4(7)10-6(11-5)12-2/h3H2,1-2H3,(H,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-53.6873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.685 g/mol  logS: -4.13478  SlogP: 1.6787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214406  Sterimol/B1: 2.37521  Sterimol/B2: 2.37526  Sterimol/B3: 3.45011
  Sterimol/B4: 5.78738  Sterimol/L: 13.4762 
 
 Surface and Volume Properties
  Accessible surface: 402.635  Positive charged surface: 215.71  Negative charged surface: 186.925  Volume: 175.5
  Hydrophobic surface: 252.476  Hydrophilic surface: 150.159
 
 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.