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ENAMINE-ZINC03322561

 MMsINC code: MMs01371031
Type: Neutral
Formula: C19H16N2O4S
SMILES:   S(CC(=O)c1cc(ccc1C)C)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C19H16N2O4S/c1-11-3-4-12(2)14(7-11)15(22)9-26-19-21-20-18(25-19)13-5-6-16-17(8-13)24-10-23-16/h3-8H,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.413 g/mol  logS: -7.97724  SlogP: 4.05714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00530121  Sterimol/B1: 1.969  Sterimol/B2: 2.5074  Sterimol/B3: 2.66591
  Sterimol/B4: 7.73295  Sterimol/L: 20.2296 
 
 Surface and Volume Properties
  Accessible surface: 624.224  Positive charged surface: 356.08  Negative charged surface: 268.144  Volume: 329.875
  Hydrophobic surface: 445.643  Hydrophilic surface: 178.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.