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CHEMDIV-ZINC06859623

 MMsINC code: MMs01048068
Type: Neutral
Formula: C19H20N2O3S2
SMILES:   s1c2cc(S(=O)(=O)CCC(=O)Nc3ccccc3CC)ccc2nc1C
InChI:   InChI=1/C19H20N2O3S2/c1-3-14-6-4-5-7-16(14)21-19(22)10-11-26(23,24)15-8-9-17-18(12-15)25-13(2)20-17/h4-9,12H,3,10-11H2,1-2H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.512 g/mol  logS: -4.75701  SlogP: 3.96959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487493  Sterimol/B1: 2.86575  Sterimol/B2: 3.78295  Sterimol/B3: 4.50507
  Sterimol/B4: 7.0346  Sterimol/L: 19.5414 
 
 Surface and Volume Properties
  Accessible surface: 656.296  Positive charged surface: 356.052  Negative charged surface: 300.244  Volume: 348.375
  Hydrophobic surface: 525.058  Hydrophilic surface: 131.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.