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ENAMINE-ZINC03403537

 MMsINC code: MMs01421312
Type: Tautomer
Formula: C22H24N4O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(C(=O)Nc1ccc(cc1)C#N)C)\C=C\c1ccccc1
InChI:   InChI=1/C22H24N4O3S/c1-18(22(27)24-21-9-7-20(17-23)8-10-21)25-12-14-26(15-13-25)30(28,29)16-11-19-5-3-2-4-6-19/h2-11,16,18H,12-15H2,1H3,(H,24,27)/b16-11+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.525 g/mol  logS: -4.23635  SlogP: 2.50358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105309  Sterimol/B1: 2.08891  Sterimol/B2: 5.15992  Sterimol/B3: 5.97139
  Sterimol/B4: 6.29916  Sterimol/L: 19.6594 
 
 Surface and Volume Properties
  Accessible surface: 707.523  Positive charged surface: 404.557  Negative charged surface: 302.965  Volume: 396.875
  Hydrophobic surface: 520.684  Hydrophilic surface: 186.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01421311
ENAMINE-ZINC03403537