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PUBCHEM-ZINC01642442

 MMsINC code: MMs02817411
Type: Neutral
Formula: C23H18N4OS
SMILES:   S=C(Nc1nc2c(CCC2)c(-c2ccccc2)c1C#N)NC(=O)c1ccccc1
InChI:   InChI=1/C23H18N4OS/c24-14-18-20(15-8-3-1-4-9-15)17-12-7-13-19(17)25-21(18)26-23(29)27-22(28)16-10-5-2-6-11-16/h1-6,8-11H,7,12-13H2,(H2,25,26,27,28,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.49 g/mol  logS: -7.22238  SlogP: 4.23572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220018  Sterimol/B1: 2.62322  Sterimol/B2: 3.35746  Sterimol/B3: 3.44838
  Sterimol/B4: 8.3788  Sterimol/L: 19.3154 
 
 Surface and Volume Properties
  Accessible surface: 660.68  Positive charged surface: 371.031  Negative charged surface: 288.276  Volume: 372.875
  Hydrophobic surface: 496.395  Hydrophilic surface: 164.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.