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CHEMDIV-ZINC06913982

 MMsINC code: MMs01060304
Type: Neutral
Formula: C19H19NO4S2
SMILES:   s1c2c(cccc2)c(S(=O)(=O)Nc2ccc(cc2)CC)c1C(OCC)=O
InChI:   InChI=1/C19H19NO4S2/c1-3-13-9-11-14(12-10-13)20-26(22,23)18-15-7-5-6-8-16(15)25-17(18)19(21)24-4-2/h5-12,20H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.496 g/mol  logS: -6.39815  SlogP: 4.44117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184175  Sterimol/B1: 2.19812  Sterimol/B2: 2.47655  Sterimol/B3: 6.61694
  Sterimol/B4: 9.26564  Sterimol/L: 15.3954 
 
 Surface and Volume Properties
  Accessible surface: 612.54  Positive charged surface: 348.502  Negative charged surface: 261.723  Volume: 345.375
  Hydrophobic surface: 484.242  Hydrophilic surface: 128.298
 
 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.