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ENAMINE-ZINC03446516

 MMsINC code: MMs01447796
Type: Neutral
Formula: C14H13N5O3S
SMILES:   S(=O)(=O)(C)c1ccc(NC(=O)c2nc3n(n2)C(=CC=N3)C)cc1
InChI:   InChI=1/C14H13N5O3S/c1-9-7-8-15-14-17-12(18-19(9)14)13(20)16-10-3-5-11(6-4-10)23(2,21)22/h3-8H,1-2H3,(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.356 g/mol  logS: -3.30604  SlogP: 1.5106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199668  Sterimol/B1: 2.11495  Sterimol/B2: 3.22865  Sterimol/B3: 3.52774
  Sterimol/B4: 5.96457  Sterimol/L: 18.4256 
 
 Surface and Volume Properties
  Accessible surface: 558.546  Positive charged surface: 301.896  Negative charged surface: 256.649  Volume: 282.625
  Hydrophobic surface: 342.712  Hydrophilic surface: 215.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.