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CHEMDIV-ZINC00751876

 MMsINC code: MMs00858397
Type: Neutral
Formula: C20H19NO4S
SMILES:   S(=O)(=O)(Nc1cc2c3c(oc2cc1)CC(CC3=O)(C)C)c1ccccc1
InChI:   InChI=1/C20H19NO4S/c1-20(2)11-16(22)19-15-10-13(8-9-17(15)25-18(19)12-20)21-26(23,24)14-6-4-3-5-7-14/h3-10,21H,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.441 g/mol  logS: -6.24788  SlogP: 4.38867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126786  Sterimol/B1: 3.68888  Sterimol/B2: 3.76838  Sterimol/B3: 4.65589
  Sterimol/B4: 6.24353  Sterimol/L: 15.0681 
 
 Surface and Volume Properties
  Accessible surface: 587.11  Positive charged surface: 325.565  Negative charged surface: 256.897  Volume: 333.75
  Hydrophobic surface: 426.111  Hydrophilic surface: 160.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.