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CHEMDIV-ZINC06913973

 MMsINC code: MMs01060300
Type: Neutral
Formula: C20H19NO4S2
SMILES:   s1cc(-c2ccccc2)c(S(=O)(=O)Nc2ccc(cc2C)C)c1C(OC)=O
InChI:   InChI=1/C20H19NO4S2/c1-13-9-10-17(14(2)11-13)21-27(23,24)19-16(15-7-5-4-6-8-15)12-26-18(19)20(22)25-3/h4-12,21H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.507 g/mol  logS: -6.29589  SlogP: 4.61934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189975  Sterimol/B1: 2.20874  Sterimol/B2: 4.04392  Sterimol/B3: 4.68
  Sterimol/B4: 9.23888  Sterimol/L: 14.7169 
 
 Surface and Volume Properties
  Accessible surface: 588.73  Positive charged surface: 335.253  Negative charged surface: 253.478  Volume: 354.875
  Hydrophobic surface: 521.864  Hydrophilic surface: 66.866
 
 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.