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PUBCHEM-ZINC05077754

 MMsINC code: MMs03197866
Type: Neutral
Formula: C19H18N4O4S
SMILES:   S(=O)(=O)(N(CC(O\N=C(/N)\c1ccncc1)=O)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H18N4O4S/c1-23(13-18(24)27-22-19(20)15-8-10-21-11-9-15)28(25,26)17-7-6-14-4-2-3-5-16(14)12-17/h2-12H,13H2,1H3,(H2,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.443 g/mol  logS: -4.48797  SlogP: 1.719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279961  Sterimol/B1: 2.16104  Sterimol/B2: 2.38461  Sterimol/B3: 5.04886
  Sterimol/B4: 6.64586  Sterimol/L: 20.979 
 
 Surface and Volume Properties
  Accessible surface: 652.708  Positive charged surface: 396.475  Negative charged surface: 245.276  Volume: 354.125
  Hydrophobic surface: 484.045  Hydrophilic surface: 168.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.