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ASINEX-ZINC00816422

 MMsINC code: MMs00178940
Type: Neutral
Formula: C21H19NO6S
SMILES:   S(=O)(=O)(Nc1cc2c3c(oc2cc1)CC(CC3=O)(C)C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C21H19NO6S/c1-21(2)10-16(23)19-15-9-13(5-8-17(15)28-18(19)11-21)22-29(26,27)14-6-3-12(4-7-14)20(24)25/h3-9,22H,10-11H2,1-2H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.45 g/mol  logS: -6.21728  SlogP: 4.08687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12369  Sterimol/B1: 4.01699  Sterimol/B2: 4.48555  Sterimol/B3: 4.77257
  Sterimol/B4: 6.8202  Sterimol/L: 14.7804 
 
 Surface and Volume Properties
  Accessible surface: 629.336  Positive charged surface: 346.59  Negative charged surface: 278.098  Volume: 355
  Hydrophobic surface: 372.094  Hydrophilic surface: 257.242
 
 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


MMs00178941
ASINEX-ZINC00816422