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CHEMDIV-ZINC06752157

 MMsINC code: MMs01015298
Type: Neutral
Formula: C19H21N3O3S2
SMILES:   s1c2cc(S(=O)(=O)N(CC(=O)Nc3cc(C)c(cc3)C)C)ccc2nc1C
InChI:   InChI=1/C19H21N3O3S2/c1-12-5-6-15(9-13(12)2)21-19(23)11-22(4)27(24,25)16-7-8-17-18(10-16)26-14(3)20-17/h5-10H,11H2,1-4H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.527 g/mol  logS: -4.92011  SlogP: 3.48076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14441  Sterimol/B1: 2.81911  Sterimol/B2: 5.45651  Sterimol/B3: 5.52078
  Sterimol/B4: 7.73066  Sterimol/L: 14.5503 
 
 Surface and Volume Properties
  Accessible surface: 638.999  Positive charged surface: 385.346  Negative charged surface: 253.653  Volume: 364.125
  Hydrophobic surface: 532.394  Hydrophilic surface: 106.605
 
 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.