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ASINEX-ZINC04853050

 MMsINC code: MMs00382747
Type: Neutral
Formula: C20H19NO7S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)c1ccc(cc1C(O)=O)C(O)=O
InChI:   InChI=1/C20H19NO7S/c1-2-28-20(27)15-12-5-3-4-6-14(12)29-17(15)21-16(22)11-8-7-10(18(23)24)9-13(11)19(25)26/h7-9H,2-6H2,1H3,(H,21,22)(H,23,24)(H,25,26)

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Potential Energy
Epot(MMFF94)=90.4236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.438 g/mol  logS: -5.05643  SlogP: 3.45224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920923  Sterimol/B1: 2.55253  Sterimol/B2: 3.19923  Sterimol/B3: 5.40412
  Sterimol/B4: 9.6662  Sterimol/L: 17.7683 
 
 Surface and Volume Properties
  Accessible surface: 671.905  Positive charged surface: 423.243  Negative charged surface: 248.662  Volume: 359.375
  Hydrophobic surface: 415.811  Hydrophilic surface: 256.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs00382748
ASINEX-ZINC04853050