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MAYBRIDGE-ZINC00632389

 MMsINC code: MMs02147571
Type: Neutral
Formula: C17H16N2O5S
SMILES:   S(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1nc(ccc1)C(O)=O
InChI:   InChI=1/C17H16N2O5S/c1-2-24-17(23)11-6-8-12(9-7-11)18-14(20)10-25-15-5-3-4-13(19-15)16(21)22/h3-9H,2,10H2,1H3,(H,18,20)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.39 g/mol  logS: -4.28709  SlogP: 2.6873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109229  Sterimol/B1: 2.52971  Sterimol/B2: 3.39555  Sterimol/B3: 4.26001
  Sterimol/B4: 5.38577  Sterimol/L: 21.291 
 
 Surface and Volume Properties
  Accessible surface: 636.549  Positive charged surface: 377.968  Negative charged surface: 258.582  Volume: 320.25
  Hydrophobic surface: 381.468  Hydrophilic surface: 255.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02147572
MAYBRIDGE-ZINC00632389