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CHEMDIV-ZINC05141845

 MMsINC code: MMs00991529
Type: Neutral
Formula: C19H21N3O3S2
SMILES:   s1c2cc(S(=O)(=O)N(CC(=O)Nc3ccccc3CC)C)ccc2nc1C
InChI:   InChI=1/C19H21N3O3S2/c1-4-14-7-5-6-8-16(14)21-19(23)12-22(3)27(24,25)15-9-10-17-18(11-15)26-13(2)20-17/h5-11H,4,12H2,1-3H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.527 g/mol  logS: -4.64796  SlogP: 3.42629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173276  Sterimol/B1: 3.19604  Sterimol/B2: 5.67284  Sterimol/B3: 6.54221
  Sterimol/B4: 6.64992  Sterimol/L: 13.7774 
 
 Surface and Volume Properties
  Accessible surface: 627.497  Positive charged surface: 377.691  Negative charged surface: 249.806  Volume: 362.25
  Hydrophobic surface: 512.27  Hydrophilic surface: 115.227
 
 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.