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CHEMBRIDGE-ZINC04978576

 MMsINC code: MMs00817257
Type: Neutral
Formula: C17H18N2O4S
SMILES:   S(CC(O\N=C(\N)/c1cc(OC)c(OC)cc1)=O)c1ccccc1
InChI:   InChI=1/C17H18N2O4S/c1-21-14-9-8-12(10-15(14)22-2)17(18)19-23-16(20)11-24-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H2,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.407 g/mol  logS: -5.07683  SlogP: 2.6596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00386642  Sterimol/B1: 1.969  Sterimol/B2: 2.3767  Sterimol/B3: 2.38204
  Sterimol/B4: 7.59006  Sterimol/L: 20.1796 
 
 Surface and Volume Properties
  Accessible surface: 628.232  Positive charged surface: 405.827  Negative charged surface: 222.405  Volume: 320.5
  Hydrophobic surface: 472.762  Hydrophilic surface: 155.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.