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MAYBRIDGE-ZINC01033639

 MMsINC code: MMs02150392
Type: Neutral
Formula: C17H12Cl2N6S
SMILES:   Clc1cc(Cl)ccc1N1C(=NNC1=S)c1cnn(c1N)-c1ccccc1
InChI:   InChI=1/C17H12Cl2N6S/c18-10-6-7-14(13(19)8-10)24-16(22-23-17(24)26)12-9-21-25(15(12)20)11-4-2-1-3-5-11/h1-9H,20H2,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.297 g/mol  logS: -6.54096  SlogP: 3.8176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647115  Sterimol/B1: 3.68715  Sterimol/B2: 4.62518  Sterimol/B3: 5.33714
  Sterimol/B4: 6.49784  Sterimol/L: 15.884 
 
 Surface and Volume Properties
  Accessible surface: 596.396  Positive charged surface: 232.17  Negative charged surface: 364.227  Volume: 337.875
  Hydrophobic surface: 425.892  Hydrophilic surface: 170.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.