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CHEMBRIDGE-ZINC05028051

 MMsINC code: MMs00829019
Type: Tautomer
Formula: C23H17N3S
SMILES:   S(c1ccc(cc1)\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C)c1ccccc1
InChI:   InChI=1/C23H17N3S/c1-16-7-12-21-22(13-16)26-23(25-21)18(15-24)14-17-8-10-20(11-9-17)27-19-5-3-2-4-6-19/h2-14H,1H3,(H,25,26)/b18-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.476 g/mol  logS: -7.58982  SlogP: 6.0867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675966  Sterimol/B1: 2.03314  Sterimol/B2: 3.58955  Sterimol/B3: 3.90728
  Sterimol/B4: 11.1633  Sterimol/L: 16.3688 
 
 Surface and Volume Properties
  Accessible surface: 639.801  Positive charged surface: 340.429  Negative charged surface: 299.372  Volume: 360.125
  Hydrophobic surface: 509.52  Hydrophilic surface: 130.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00829018
CHEMBRIDGE-ZINC05028051