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CHEMDIV-ZINC06913956

 MMsINC code: MMs01060293
Type: Neutral
Formula: C20H19NO4S2
SMILES:   s1cc(-c2ccccc2)c(S(=O)(=O)Nc2ccc(cc2)CC)c1C(OC)=O
InChI:   InChI=1/C20H19NO4S2/c1-3-14-9-11-16(12-10-14)21-27(23,24)19-17(15-7-5-4-6-8-15)13-26-18(19)20(22)25-2/h4-13,21H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.507 g/mol  logS: -6.65064  SlogP: 4.56487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227409  Sterimol/B1: 2.25657  Sterimol/B2: 3.80605  Sterimol/B3: 5.49388
  Sterimol/B4: 9.79431  Sterimol/L: 14.3174 
 
 Surface and Volume Properties
  Accessible surface: 609.465  Positive charged surface: 355.815  Negative charged surface: 253.65  Volume: 356.625
  Hydrophobic surface: 510.356  Hydrophilic surface: 99.109
 
 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.