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NCID-ZINC04429737

 MMsINC code: MMs02387709
Type: Neutral
Formula: C6H6ClN4S+
SMILES:   Clc1[nH+]c2ncnc(SC)c2[nH]1
InChI:   InChI=1/C6H5ClN4S/c1-12-5-3-4(8-2-9-5)11-6(7)10-3/h2H,1H3,(H,8,9,10,11)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.4121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.661 g/mol  logS: -4.11624  SlogP: 1.1473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141124  Sterimol/B1: 2.37896  Sterimol/B2: 2.38018  Sterimol/B3: 3.21339
  Sterimol/B4: 5.37988  Sterimol/L: 11.9217 
 
 Surface and Volume Properties
  Accessible surface: 364.195  Positive charged surface: 199.423  Negative charged surface: 164.772  Volume: 163
  Hydrophobic surface: 178.945  Hydrophilic surface: 185.25
 
 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


MMs02387710
NCID-ZINC04429737