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PUBCHEM-ZINC01305137

 MMsINC code: MMs02796295
Type: Neutral
Formula: C25H21N3O2S
SMILES:   s1cccc1CNC(=O)\C(=C/c1c2c(n(c1)CCOc1ccccc1)cccc2)\C#N
InChI:   InChI=1/C25H21N3O2S/c26-16-19(25(29)27-17-22-9-6-14-31-22)15-20-18-28(24-11-5-4-10-23(20)24)12-13-30-21-7-2-1-3-8-21/h1-11,14-15,18H,12-13,17H2,(H,27,29)/b19-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.528 g/mol  logS: -6.02699  SlogP: 5.53798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760485  Sterimol/B1: 3.14976  Sterimol/B2: 4.51815  Sterimol/B3: 4.56136
  Sterimol/B4: 10.1712  Sterimol/L: 20.0751 
 
 Surface and Volume Properties
  Accessible surface: 748.807  Positive charged surface: 395.985  Negative charged surface: 348.332  Volume: 413.875
  Hydrophobic surface: 635.209  Hydrophilic surface: 113.598
 
 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: no related molecules available.