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NCID-ZINC05459771

 MMsINC code: MMs02463624
Type: Neutral
Formula: C11H9ClN6S
SMILES:   Clc1ccc(cc1)C1=NN2C(SC1)=NC(=NC2=N)N
InChI:   InChI=1/C11H9ClN6S/c12-7-3-1-6(2-4-7)8-5-19-11-16-9(13)15-10(14)18(11)17-8/h1-4H,5H2,(H3,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.754 g/mol  logS: -5.21096  SlogP: 1.71197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130573  Sterimol/B1: 1.307  Sterimol/B2: 2.05601  Sterimol/B3: 3.81049
  Sterimol/B4: 7.69317  Sterimol/L: 16.0915 
 
 Surface and Volume Properties
  Accessible surface: 469.053  Positive charged surface: 233.796  Negative charged surface: 235.257  Volume: 241.75
  Hydrophobic surface: 237.316  Hydrophilic surface: 231.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.