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COMGENEX-ZINC04346146

 MMsINC code: MMs01131532
Type: Neutral
Formula: C23H21N3O2S
SMILES:   s1cccc1-c1nn(c(c1)C(=O)NCCc1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C23H21N3O2S/c1-28-19-11-9-18(10-12-19)26-21(16-20(25-26)22-8-5-15-29-22)23(27)24-14-13-17-6-3-2-4-7-17/h2-12,15-16H,13-14H2,1H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -5.73532  SlogP: 4.58187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045794  Sterimol/B1: 2.56132  Sterimol/B2: 3.43953  Sterimol/B3: 3.9677
  Sterimol/B4: 14.4178  Sterimol/L: 17.6187 
 
 Surface and Volume Properties
  Accessible surface: 715.437  Positive charged surface: 410.329  Negative charged surface: 305.109  Volume: 387
  Hydrophobic surface: 653.031  Hydrophilic surface: 62.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.