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ENAMINE-ZINC02630808

 MMsINC code: MMs01262077
Type: Neutral
Formula: C22H22N4O2S
SMILES:   s1c2cc(ccc2nc1NC(=O)C1=NN(CC)C(=O)c2c1cccc2)CCCC
InChI:   InChI=1/C22H22N4O2S/c1-3-5-8-14-11-12-17-18(13-14)29-22(23-17)24-20(27)19-15-9-6-7-10-16(15)21(28)26(4-2)25-19/h6-7,9-13H,3-5,8H2,1-2H3,(H,23,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -7.71553  SlogP: 4.45737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215657  Sterimol/B1: 2.11827  Sterimol/B2: 4.68817  Sterimol/B3: 5.63521
  Sterimol/B4: 6.32379  Sterimol/L: 20.9166 
 
 Surface and Volume Properties
  Accessible surface: 697.814  Positive charged surface: 433.662  Negative charged surface: 264.153  Volume: 385
  Hydrophobic surface: 546.818  Hydrophilic surface: 150.996
 
 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.