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PUBCHEM-ZINC04330632

 MMsINC code: MMs03114540
Type: Neutral
Formula: C24H23N3OS
SMILES:   s1c2c(CCN(C2)Cc2ccccc2)c(C#N)c1NC(=O)c1cc(ccc1C)C
InChI:   InChI=1/C24H23N3OS/c1-16-8-9-17(2)20(12-16)23(28)26-24-21(13-25)19-10-11-27(15-22(19)29-24)14-18-6-4-3-5-7-18/h3-9,12H,10-11,14-15H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.534 g/mol  logS: -6.59479  SlogP: 5.57999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432319  Sterimol/B1: 3.41588  Sterimol/B2: 4.4702  Sterimol/B3: 4.68375
  Sterimol/B4: 6.71783  Sterimol/L: 18.3973 
 
 Surface and Volume Properties
  Accessible surface: 693.319  Positive charged surface: 418.635  Negative charged surface: 274.684  Volume: 391
  Hydrophobic surface: 596.163  Hydrophilic surface: 97.156
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03114541
PUBCHEM-ZINC04330632