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IFLAB-ZINC05144857

 MMsINC code: MMs02071135
Type: Neutral
Formula: C19H23N3O3S2
SMILES:   s1c(C)c(C)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N(CCCC)C)cc1
InChI:   InChI=1/C19H23N3O3S2/c1-5-6-11-22(4)27(24,25)16-9-7-15(8-10-16)18(23)21-19-17(12-20)13(2)14(3)26-19/h7-10H,5-6,11H2,1-4H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=68.7577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.543 g/mol  logS: -5.10243  SlogP: 3.90952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545771  Sterimol/B1: 2.55154  Sterimol/B2: 2.63515  Sterimol/B3: 5.41488
  Sterimol/B4: 8.50134  Sterimol/L: 17.6659 
 
 Surface and Volume Properties
  Accessible surface: 669.298  Positive charged surface: 390.091  Negative charged surface: 279.207  Volume: 375.375
  Hydrophobic surface: 490.397  Hydrophilic surface: 178.901
 
 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.