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COMGENEX-ZINC04514074

 MMsINC code: MMs01143979
Type: Neutral
Formula: C22H24N2O2S
SMILES:   S(Cc1ccccc1C)C1=NC(C)=C(Cc2cc(OC)ccc2)C(=O)N1C
InChI:   InChI=1/C22H24N2O2S/c1-15-8-5-6-10-18(15)14-27-22-23-16(2)20(21(25)24(22)3)13-17-9-7-11-19(12-17)26-4/h5-12H,13-14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.512 g/mol  logS: -6.04577  SlogP: 4.84789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104379  Sterimol/B1: 3.01716  Sterimol/B2: 3.58451  Sterimol/B3: 6.0729
  Sterimol/B4: 7.76505  Sterimol/L: 18.3361 
 
 Surface and Volume Properties
  Accessible surface: 663.352  Positive charged surface: 440.859  Negative charged surface: 222.493  Volume: 376.375
  Hydrophobic surface: 598.485  Hydrophilic surface: 64.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.