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ENAMINE-ZINC03298768

 MMsINC code: MMs01357362
Type: Neutral
Formula: C25H22N2S
SMILES:   s1c2c(nc1C(Cc1ccc(cc1)C)(Cc1ccc(cc1)C)C#N)cccc2
InChI:   InChI=1/C25H22N2S/c1-18-7-11-20(12-8-18)15-25(17-26,16-21-13-9-19(2)10-14-21)24-27-22-5-3-4-6-23(22)28-24/h3-14H,15-16H2,1-2H3

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Potential Energy
Epot(MMFF94)=100.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.531 g/mol  logS: -6.66991  SlogP: 6.15986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759673  Sterimol/B1: 3.73944  Sterimol/B2: 4.35977  Sterimol/B3: 6.26726
  Sterimol/B4: 6.50485  Sterimol/L: 17.0324 
 
 Surface and Volume Properties
  Accessible surface: 635.331  Positive charged surface: 345.499  Negative charged surface: 289.832  Volume: 384.125
  Hydrophobic surface: 590.203  Hydrophilic surface: 45.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.