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CHEMBRIDGE-ZINC04422820

 MMsINC code: MMs00769337
Type: Neutral
Formula: C16H16N6O2S2
SMILES:   S(Cc1ccccc1CSC=1NC(=O)C=C(N=1)N)C=1NC(=O)C=C(N=1)N
InChI:   InChI=1/C16H16N6O2S2/c17-11-5-13(23)21-15(19-11)25-7-9-3-1-2-4-10(9)8-26-16-20-12(18)6-14(24)22-16/h1-6H,7-8H2,(H3,17,19,21,23)(H3,18,20,22,24)

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Potential Energy
Epot(MMFF94)=-26.6009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.476 g/mol  logS: -5.67204  SlogP: 1.2576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236596  Sterimol/B1: 3.96467  Sterimol/B2: 4.25034  Sterimol/B3: 5.369
  Sterimol/B4: 6.72581  Sterimol/L: 12.8949 
 
 Surface and Volume Properties
  Accessible surface: 625.973  Positive charged surface: 371.471  Negative charged surface: 254.502  Volume: 330.375
  Hydrophobic surface: 251.207  Hydrophilic surface: 374.766
 
 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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Ions/Tautomers related molecules: no related molecules available.