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IFLAB-ZINC05255578

 MMsINC code: MMs02085454
Type: Neutral
Formula: C22H19N3O3S
SMILES:   s1c2c(CCN(C2)C(OC)=O)c(C#N)c1NC(=O)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C22H19N3O3S/c1-28-22(27)25-10-9-17-18(12-23)21(29-19(17)13-25)24-20(26)11-15-7-4-6-14-5-2-3-8-16(14)15/h2-8H,9-11,13H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=85.1839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -6.06391  SlogP: 4.34502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932739  Sterimol/B1: 2.52711  Sterimol/B2: 4.15718  Sterimol/B3: 5.42546
  Sterimol/B4: 9.41428  Sterimol/L: 17.767 
 
 Surface and Volume Properties
  Accessible surface: 673.769  Positive charged surface: 422.951  Negative charged surface: 241.659  Volume: 372.875
  Hydrophobic surface: 537.588  Hydrophilic surface: 136.181
 
 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.