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CHEMBLOCK-ZINC00117598

 MMsINC code: MMs00500077
Type: Neutral
Formula: C13H9N3S3
SMILES:   s1cccc1CSc1n2-c3c(Sc2nn1)cccc3
InChI:   InChI=1/C13H9N3S3/c1-2-6-11-10(5-1)16-12(14-15-13(16)19-11)18-8-9-4-3-7-17-9/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.434 g/mol  logS: -6.10475  SlogP: 4.3521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320239  Sterimol/B1: 2.5198  Sterimol/B2: 3.36875  Sterimol/B3: 3.84766
  Sterimol/B4: 7.41786  Sterimol/L: 15.214 
 
 Surface and Volume Properties
  Accessible surface: 498.675  Positive charged surface: 198.491  Negative charged surface: 300.184  Volume: 257.875
  Hydrophobic surface: 406.512  Hydrophilic surface: 92.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.