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ENAMINE-ZINC06589956

 MMsINC code: MMs01681069
Type: Neutral
Formula: C19H19N3O4S2
SMILES:   s1ccc(C#N)c1NC(=O)C1CCN(S(=O)(=O)c2ccc(cc2)C(=O)C)CC1
InChI:   InChI=1/C19H19N3O4S2/c1-13(23)14-2-4-17(5-3-14)28(25,26)22-9-6-15(7-10-22)18(24)21-19-16(12-20)8-11-27-19/h2-5,8,11,15H,6-7,9-10H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.51 g/mol  logS: -4.23194  SlogP: 2.86178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445461  Sterimol/B1: 2.31633  Sterimol/B2: 4.03377  Sterimol/B3: 5.41305
  Sterimol/B4: 6.18494  Sterimol/L: 20.6276 
 
 Surface and Volume Properties
  Accessible surface: 655.251  Positive charged surface: 345.807  Negative charged surface: 309.445  Volume: 366
  Hydrophobic surface: 460.223  Hydrophilic surface: 195.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.