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AURORAFEINCHEMIE-ZINC06626288

 MMsINC code: MMs00477145
Type: Neutral
Formula: C20H20N2O6S
SMILES:   s1cccc1C(=O)N1CCCC1C(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O
InChI:   InChI=1/C20H20N2O6S/c1-27-19(25)12-9-13(20(26)28-2)11-14(10-12)21-17(23)15-5-3-7-22(15)18(24)16-6-4-8-29-16/h4,6,8-11,15H,3,5,7H2,1-2H3,(H,21,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=128.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.454 g/mol  logS: -4.54396  SlogP: 2.5646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204786  Sterimol/B1: 1.969  Sterimol/B2: 2.67879  Sterimol/B3: 3.26615
  Sterimol/B4: 10.2312  Sterimol/L: 19.0996 
 
 Surface and Volume Properties
  Accessible surface: 681.584  Positive charged surface: 453.425  Negative charged surface: 228.159  Volume: 368.875
  Hydrophobic surface: 553.864  Hydrophilic surface: 127.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.