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ENAMINE-ZINC06560519

 MMsINC code: MMs01674392
Type: Neutral
Formula: C16H12N2O4S
SMILES:   s1cccc1C(=O)n1ncc(c1)C(=O)c1cc(OC)ccc1O
InChI:   InChI=1/C16H12N2O4S/c1-22-11-4-5-13(19)12(7-11)15(20)10-8-17-18(9-10)16(21)14-3-2-6-23-14/h2-9,19H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.348 g/mol  logS: -3.43805  SlogP: 2.5783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638583  Sterimol/B1: 2.55975  Sterimol/B2: 3.1367  Sterimol/B3: 5.23088
  Sterimol/B4: 6.10153  Sterimol/L: 17.5825 
 
 Surface and Volume Properties
  Accessible surface: 551.08  Positive charged surface: 303.518  Negative charged surface: 247.561  Volume: 286.75
  Hydrophobic surface: 405.518  Hydrophilic surface: 145.562
 
 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.