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COMGENEX-ZINC04780953

 MMsINC code: MMs01159820
Type: Neutral
Formula: C22H24N2O2S
SMILES:   S(Cc1cc(OC)ccc1)C1=NC(C)=C(Cc2ccc(cc2)C)C(=O)N1C
InChI:   InChI=1/C22H24N2O2S/c1-15-8-10-17(11-9-15)13-20-16(2)23-22(24(3)21(20)25)27-14-18-6-5-7-19(12-18)26-4/h5-12H,13-14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7604 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: 0.0959909  Sterimol/B1: 2.33824  Sterimol/B2: 4.2336  Sterimol/B3: 5.4019
  Sterimol/B4: 7.68255  Sterimol/L: 19.0045 
 
 Surface and Volume Properties
  Accessible surface: 673.015  Positive charged surface: 456.899  Negative charged surface: 216.116  Volume: 375.375
  Hydrophobic surface: 601.677  Hydrophilic surface: 71.338
 
 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.