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PUBCHEM-ZINC00241046

 MMsINC code: MMs02644709
Type: Neutral
Formula: C16H13NO5S
SMILES:   S1(=O)(=O)N(CCOC(=O)c2ccccc2)C(=O)c2c1cccc2
InChI:   InChI=1/C16H13NO5S/c18-15-13-8-4-5-9-14(13)23(20,21)17(15)10-11-22-16(19)12-6-2-1-3-7-12/h1-9H,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.348 g/mol  logS: -4.00254  SlogP: 1.6881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107801  Sterimol/B1: 2.82734  Sterimol/B2: 3.39024  Sterimol/B3: 4.59136
  Sterimol/B4: 7.04662  Sterimol/L: 14.8076 
 
 Surface and Volume Properties
  Accessible surface: 535.743  Positive charged surface: 280.22  Negative charged surface: 255.523  Volume: 283
  Hydrophobic surface: 418.434  Hydrophilic surface: 117.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.