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PUBCHEM-ZINC00961617

 MMsINC code: MMs02744887
Type: Neutral
Formula: C20H22N4O3S
SMILES:   s1cc(nc1CN(C(=O)Nc1cc(ccc1)C#N)C1CCCCC1)C(OC)=O
InChI:   InChI=1/C20H22N4O3S/c1-27-19(25)17-13-28-18(23-17)12-24(16-8-3-2-4-9-16)20(26)22-15-7-5-6-14(10-15)11-21/h5-7,10,13,16H,2-4,8-9,12H2,1H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -4.14827  SlogP: 4.43458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965532  Sterimol/B1: 3.53578  Sterimol/B2: 3.72762  Sterimol/B3: 4.05704
  Sterimol/B4: 12.37  Sterimol/L: 14.9468 
 
 Surface and Volume Properties
  Accessible surface: 659.743  Positive charged surface: 422.25  Negative charged surface: 237.493  Volume: 369.5
  Hydrophobic surface: 499.277  Hydrophilic surface: 160.466
 
 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.