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IFLAB-ZINC04086973

 MMsINC code: MMs02014747
Type: Neutral
Formula: C24H23N3OS
SMILES:   s1c2c(CCN(C2)Cc2ccccc2)c(C#N)c1NC(=O)CCc1ccccc1
InChI:   InChI=1/C24H23N3OS/c25-15-21-20-13-14-27(16-19-9-5-2-6-10-19)17-22(20)29-24(21)26-23(28)12-11-18-7-3-1-4-8-18/h1-10H,11-14,16-17H2,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.534 g/mol  logS: -5.59034  SlogP: 5.28212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411973  Sterimol/B1: 3.69702  Sterimol/B2: 3.76887  Sterimol/B3: 5.11972
  Sterimol/B4: 7.27561  Sterimol/L: 20.3366 
 
 Surface and Volume Properties
  Accessible surface: 704.251  Positive charged surface: 423.358  Negative charged surface: 280.892  Volume: 394.375
  Hydrophobic surface: 594.099  Hydrophilic surface: 110.152
 
 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


MMs02014748
IFLAB-ZINC04086973