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ENAMINE-ZINC04828343

 MMsINC code: MMs01554086
Type: Neutral
Formula: C17H12N2O4S
SMILES:   S(CC1=CC(Oc2c1ccc(c2)C)=O)c1oc(nn1)-c1occc1
InChI:   InChI=1/C17H12N2O4S/c1-10-4-5-12-11(8-15(20)22-14(12)7-10)9-24-17-19-18-16(23-17)13-3-2-6-21-13/h2-8H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.359 g/mol  logS: -8.20647  SlogP: 3.73272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265861  Sterimol/B1: 2.24406  Sterimol/B2: 3.21415  Sterimol/B3: 3.35219
  Sterimol/B4: 8.63201  Sterimol/L: 18.2712 
 
 Surface and Volume Properties
  Accessible surface: 574.476  Positive charged surface: 272.233  Negative charged surface: 302.243  Volume: 295.5
  Hydrophobic surface: 388.204  Hydrophilic surface: 186.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.