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COMGENEX-ZINC05097163

 MMsINC code: MMs01174947
Type: Neutral
Formula: C22H24N2O3S
SMILES:   S(Cc1cc(OC)ccc1)C1=NC(C)=C(Cc2cc(OC)ccc2)C(=O)N1C
InChI:   InChI=1/C22H24N2O3S/c1-15-20(13-16-7-5-9-18(11-16)26-3)21(25)24(2)22(23-15)28-14-17-8-6-10-19(12-17)27-4/h5-12H,13-14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -5.62223  SlogP: 4.54807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10146  Sterimol/B1: 2.26496  Sterimol/B2: 2.76422  Sterimol/B3: 7.31485
  Sterimol/B4: 7.39127  Sterimol/L: 19.1945 
 
 Surface and Volume Properties
  Accessible surface: 680.126  Positive charged surface: 486.13  Negative charged surface: 193.996  Volume: 384.25
  Hydrophobic surface: 599.885  Hydrophilic surface: 80.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.