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IFLAB-ZINC05241187

 MMsINC code: MMs02081082
Type: Neutral
Formula: C19H19N3O2S2
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C#N)c1NC(=O)c1cc(SCC)ccc1
InChI:   InChI=1/C19H19N3O2S2/c1-3-25-14-6-4-5-13(9-14)18(24)21-19-16(10-20)15-7-8-22(12(2)23)11-17(15)26-19/h4-6,9H,3,7-8,11H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=78.5149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.512 g/mol  logS: -5.40371  SlogP: 4.15505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149993  Sterimol/B1: 3.00263  Sterimol/B2: 3.09549  Sterimol/B3: 3.21356
  Sterimol/B4: 7.58451  Sterimol/L: 20.7961 
 
 Surface and Volume Properties
  Accessible surface: 647.821  Positive charged surface: 374.447  Negative charged surface: 273.375  Volume: 354.125
  Hydrophobic surface: 448.301  Hydrophilic surface: 199.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.