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PUBCHEM-ZINC04281032

 MMsINC code: MMs03110342
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1c2c(CCN(C2)C(OCC)=O)c(C#N)c1NC(=O)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C23H21N3O3S/c1-2-29-23(28)26-11-10-18-19(13-24)22(30-20(18)14-26)25-21(27)12-16-8-5-7-15-6-3-4-9-17(15)16/h3-9H,2,10-12,14H2,1H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -6.39112  SlogP: 4.73512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852731  Sterimol/B1: 1.969  Sterimol/B2: 4.27259  Sterimol/B3: 5.28415
  Sterimol/B4: 10.2999  Sterimol/L: 17.7979 
 
 Surface and Volume Properties
  Accessible surface: 709.359  Positive charged surface: 435.324  Negative charged surface: 265.44  Volume: 388.875
  Hydrophobic surface: 549.827  Hydrophilic surface: 159.532
 
 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.