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NCID-ZINC01665121

 MMsINC code: MMs02301291
Type: Tautomer
Formula: C7H9N5S2
SMILES:   S(C)c1nc(nc2[nH]c(SC)nc12)N
InChI:   InChI=1/C7H9N5S2/c1-13-5-3-4(10-6(8)12-5)11-7(9-3)14-2/h1-2H3,(H3,8,9,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.21082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.316 g/mol  logS: -4.75036  SlogP: 1.3789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159775  Sterimol/B1: 2.37484  Sterimol/B2: 2.37547  Sterimol/B3: 2.56059
  Sterimol/B4: 7.0181  Sterimol/L: 12.4381 
 
 Surface and Volume Properties
  Accessible surface: 423.24  Positive charged surface: 257.632  Negative charged surface: 165.608  Volume: 190.875
  Hydrophobic surface: 179.681  Hydrophilic surface: 243.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs02301290
NCID-ZINC01665121