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CHEMDIV-ZINC06859633

 MMsINC code: MMs01048072
Type: Neutral
Formula: C19H20N2O3S2
SMILES:   s1c2cc(S(=O)(=O)CCC(=O)Nc3cc(ccc3C)C)ccc2nc1C
InChI:   InChI=1/C19H20N2O3S2/c1-12-4-5-13(2)17(10-12)21-19(22)8-9-26(23,24)15-6-7-16-18(11-15)25-14(3)20-16/h4-7,10-11H,8-9H2,1-3H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.512 g/mol  logS: -4.71571  SlogP: 4.02406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322686  Sterimol/B1: 2.03769  Sterimol/B2: 3.85108  Sterimol/B3: 4.00063
  Sterimol/B4: 8.83983  Sterimol/L: 19.7033 
 
 Surface and Volume Properties
  Accessible surface: 664.516  Positive charged surface: 363.188  Negative charged surface: 301.327  Volume: 350
  Hydrophobic surface: 553.237  Hydrophilic surface: 111.279
 
 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.