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NCID-ZINC04963966

 MMsINC code: MMs02420619
Type: Neutral
Formula: C15H13N5O3S
SMILES:   S(=O)(=O)(NC(N)=N)c1ccc(\N=C\2/c3c(NC/2=O)cccc3)cc1
InChI:   InChI=1/C15H13N5O3S/c16-15(17)20-24(22,23)10-7-5-9(6-8-10)18-13-11-3-1-2-4-12(11)19-14(13)21/h1-8H,(H4,16,17,20)(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.367 g/mol  logS: -4.5325  SlogP: 0.93127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047421  Sterimol/B1: 2.42668  Sterimol/B2: 3.24119  Sterimol/B3: 4.07396
  Sterimol/B4: 6.14481  Sterimol/L: 16.9584 
 
 Surface and Volume Properties
  Accessible surface: 543.153  Positive charged surface: 298.482  Negative charged surface: 244.671  Volume: 286.75
  Hydrophobic surface: 281.133  Hydrophilic surface: 262.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.