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NCID-ZINC01634496

 MMsINC code: MMs02278493
Type: Neutral
Formula: C13H12N4S3
SMILES:   s1c2nc(SC)nc(SC)c2nc1Nc1ccccc1
InChI:   InChI=1/C13H12N4S3/c1-18-10-9-11(17-12(16-10)19-2)20-13(15-9)14-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.465 g/mol  logS: -6.91521  SlogP: 4.2737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189236  Sterimol/B1: 2.42808  Sterimol/B2: 2.44993  Sterimol/B3: 3.04913
  Sterimol/B4: 7.07945  Sterimol/L: 16.4677 
 
 Surface and Volume Properties
  Accessible surface: 531.896  Positive charged surface: 258.548  Negative charged surface: 273.348  Volume: 275.75
  Hydrophobic surface: 349.343  Hydrophilic surface: 182.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.