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CHEMBRIDGE-ZINC00708676

 MMsINC code: MMs00641466
Type: Neutral
Formula: C23H16N2O2S
SMILES:   s1c2c(OC(N)=C(C#N)C2c2c3c(cccc3)c(OC)cc2)c2c1cccc2
InChI:   InChI=1/C23H16N2O2S/c1-26-18-11-10-15(13-6-2-3-7-14(13)18)20-17(12-24)23(25)27-21-16-8-4-5-9-19(16)28-22(20)21/h2-11,20H,25H2,1H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=104.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.459 g/mol  logS: -7.86906  SlogP: 5.28128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261598  Sterimol/B1: 2.12067  Sterimol/B2: 2.36592  Sterimol/B3: 7.05937
  Sterimol/B4: 9.20112  Sterimol/L: 15.0443 
 
 Surface and Volume Properties
  Accessible surface: 618.144  Positive charged surface: 343.898  Negative charged surface: 261.099  Volume: 355.125
  Hydrophobic surface: 497.584  Hydrophilic surface: 120.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.