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PUBCHEM-ZINC00400580

 MMsINC code: MMs02675602
Type: Neutral
Formula: C15H13N5S2
SMILES:   s1nc(nc1Nc1ccccc1)NC(=S)Nc1ccccc1
InChI:   InChI=1/C15H13N5S2/c21-14(16-11-7-3-1-4-8-11)18-13-19-15(22-20-13)17-12-9-5-2-6-10-12/h1-10H,(H3,16,17,18,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.436 g/mol  logS: -6.62896  SlogP: 4.0906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245858  Sterimol/B1: 2.63179  Sterimol/B2: 2.83527  Sterimol/B3: 3.36025
  Sterimol/B4: 4.83288  Sterimol/L: 18.6757 
 
 Surface and Volume Properties
  Accessible surface: 561.484  Positive charged surface: 332.154  Negative charged surface: 229.33  Volume: 291.25
  Hydrophobic surface: 398.557  Hydrophilic surface: 162.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.