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ENAMINE-ZINC05781771

 MMsINC code: MMs01637948
Type: Neutral
Formula: C19H21N3O3S2
SMILES:   S\1C=C(N(CC=C)/C/1=N/c1cc(S(=O)(=O)N(C)C)ccc1C)c1occc1
InChI:   InChI=1/C19H21N3O3S2/c1-5-10-22-17(18-7-6-11-25-18)13-26-19(22)20-16-12-15(9-8-14(16)2)27(23,24)21(3)4/h5-9,11-13H,1,10H2,2-4H3/b20-19-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.527 g/mol  logS: -4.60457  SlogP: 4.05922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772549  Sterimol/B1: 2.31148  Sterimol/B2: 3.67301  Sterimol/B3: 4.16951
  Sterimol/B4: 8.51047  Sterimol/L: 16.9684 
 
 Surface and Volume Properties
  Accessible surface: 636.78  Positive charged surface: 379.578  Negative charged surface: 257.202  Volume: 369.375
  Hydrophobic surface: 498.516  Hydrophilic surface: 138.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.