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ENAMINE-ZINC03470785

 MMsINC code: MMs01461295
Type: Neutral
Formula: C22H22N4O3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1C)C)c1cc(ccc1)C(=O)NNC(=C)c1cccnc1
InChI:   InChI=1/C22H22N4O3S/c1-15-9-10-21(16(2)12-15)26-30(28,29)20-8-4-6-18(13-20)22(27)25-24-17(3)19-7-5-11-23-14-19/h4-14,24,26H,3H2,1-2H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.509 g/mol  logS: -4.59607  SlogP: 3.40454  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0771989  Sterimol/B1: 2.26907  Sterimol/B2: 3.44912  Sterimol/B3: 5.24756
  Sterimol/B4: 10.1402  Sterimol/L: 18.0065 
 
 Surface and Volume Properties
  Accessible surface: 682.333  Positive charged surface: 379.154  Negative charged surface: 303.178  Volume: 390.25
  Hydrophobic surface: 511.031  Hydrophilic surface: 171.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.