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NCID-ZINC01585850

MMsINC code: MMs02242134

Type: Neutral
Formula: C6H4ClN3S2
SMILES:   Clc1ncnc2sc(SC)nc12
InChI:   InChI=1/C6H4ClN3S2/c1-11-6-10-3-4(7)8-2-9-5(3)12-6/h2H,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=30.6514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.704 g/mol  logS: -4.40604  SlogP: 2.4616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121859  Sterimol/B1: 2.37461  Sterimol/B2: 2.37538  Sterimol/B3: 3.23718
  Sterimol/B4: 5.04756  Sterimol/L: 11.8432 
 
 Surface and Volume Properties
  Accessible surface: 368.309  Positive charged surface: 150.87  Negative charged surface: 217.439  Volume: 167.375
  Hydrophobic surface: 206.632  Hydrophilic surface: 161.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.