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NCID-ZINC01669814

 MMsINC code: MMs02305891
Type: Neutral
Formula: C19H18N2O4S
SMILES:   S(O)(=O)(=O)c1cc(O)c2c(cc(\N=C\c3ccc(N(C)C)cc3)cc2)c1
InChI:   InChI=1/C19H18N2O4S/c1-21(2)16-6-3-13(4-7-16)12-20-15-5-8-18-14(9-15)10-17(11-19(18)22)26(23,24)25/h3-12,22H,1-2H3,(H,23,24,25)/b20-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.429 g/mol  logS: -4.80303  SlogP: 3.043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182822  Sterimol/B1: 2.70557  Sterimol/B2: 3.76523  Sterimol/B3: 4.30616
  Sterimol/B4: 5.093  Sterimol/L: 19.8664 
 
 Surface and Volume Properties
  Accessible surface: 620.698  Positive charged surface: 371.239  Negative charged surface: 239.278  Volume: 332.75
  Hydrophobic surface: 440.953  Hydrophilic surface: 179.745
 
 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


MMs02305892
NCID-ZINC01669814