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PUBCHEM-ZINC06571318

MMsINC code: MMs03803886

Type: Neutral
Formula: C20H22N2O4S
SMILES:   S=C(Nc1cccc(C(O)=O)c1C)NC(=O)c1cc(OCC(C)C)ccc1
InChI:   InChI=1/C20H22N2O4S/c1-12(2)11-26-15-7-4-6-14(10-15)18(23)22-20(27)21-17-9-5-8-16(13(17)3)19(24)25/h4-10,12H,11H2,1-3H3,(H,24,25)(H2,21,22,23,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=149.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -5.72936  SlogP: 3.85482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265497  Sterimol/B1: 3.01549  Sterimol/B2: 3.03296  Sterimol/B3: 3.91496
  Sterimol/B4: 6.36052  Sterimol/L: 22.1078 
 
 Surface and Volume Properties
  Accessible surface: 663.399  Positive charged surface: 397.659  Negative charged surface: 265.74  Volume: 361.25
  Hydrophobic surface: 436.198  Hydrophilic surface: 227.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03803887
PUBCHEM-ZINC06571318