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ENAMINE-ZINC02638795

 MMsINC code: MMs01267525
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   s1c2cc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3)ccc2nc1C
InChI:   InChI=1/C19H19N3O3S2/c1-13-20-17-8-7-15(12-18(17)26-13)21-19(23)14-5-4-6-16(11-14)27(24,25)22-9-2-3-10-22/h4-8,11-12H,2-3,9-10H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -4.49821  SlogP: 3.64152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579273  Sterimol/B1: 2.61549  Sterimol/B2: 4.0648  Sterimol/B3: 4.27998
  Sterimol/B4: 7.64085  Sterimol/L: 18.9841 
 
 Surface and Volume Properties
  Accessible surface: 651.292  Positive charged surface: 372.171  Negative charged surface: 279.121  Volume: 354.875
  Hydrophobic surface: 533.467  Hydrophilic surface: 117.825
 
 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.