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CHEMBLOCK-ZINC04481671

 MMsINC code: MMs00553429
Type: Neutral
Formula: C14H19N3O5S
SMILES:   S(=O)(=O)(N(\N=C(/C(=N/O)/C(OCC)=O)\C)C)c1ccc(cc1)C
InChI:   InChI=1/C14H19N3O5S/c1-5-22-14(18)13(16-19)11(3)15-17(4)23(20,21)12-8-6-10(2)7-9-12/h6-9,19H,5H2,1-4H3/b15-11+,16-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.388 g/mol  logS: -3.01814  SlogP: 1.38472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112816  Sterimol/B1: 2.41803  Sterimol/B2: 3.71488  Sterimol/B3: 4.65152
  Sterimol/B4: 7.17806  Sterimol/L: 16.0076 
 
 Surface and Volume Properties
  Accessible surface: 585.768  Positive charged surface: 364.842  Negative charged surface: 220.926  Volume: 300.375
  Hydrophobic surface: 396.861  Hydrophilic surface: 188.907
 
 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.