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CHEMSTAR-ZINC04091076

 MMsINC code: MMs01101762
Type: Neutral
Formula: C25H17N3S
SMILES:   s1c2c(nc1/C(=C/c1c3c(n(c1)Cc1ccccc1)cccc3)/C#N)cccc2
InChI:   InChI=1/C25H17N3S/c26-15-19(25-27-22-11-5-7-13-24(22)29-25)14-20-17-28(16-18-8-2-1-3-9-18)23-12-6-4-10-21(20)23/h1-14,17H,16H2/b19-14+

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Potential Energy
Epot(MMFF94)=104.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.498 g/mol  logS: -6.48786  SlogP: 6.62988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589177  Sterimol/B1: 2.31761  Sterimol/B2: 2.9831  Sterimol/B3: 6.11224
  Sterimol/B4: 9.27087  Sterimol/L: 18.5303 
 
 Surface and Volume Properties
  Accessible surface: 661.942  Positive charged surface: 326.343  Negative charged surface: 330.29  Volume: 379.875
  Hydrophobic surface: 562.92  Hydrophilic surface: 99.022
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.