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CHEMBRIDGE-ZINC00692708

 MMsINC code: MMs00640771
Type: Neutral
Formula: C22H14N2O2S
SMILES:   s1c2c(nc1-c1cc3c(cc1)C(=O)N(Cc1ccccc1)C3=O)cccc2
InChI:   InChI=1/C22H14N2O2S/c25-21-16-11-10-15(20-23-18-8-4-5-9-19(18)27-20)12-17(16)22(26)24(21)13-14-6-2-1-3-7-14/h1-12H,13H2

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Potential Energy
Epot(MMFF94)=65.2184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.432 g/mol  logS: -7.0734  SlogP: 5.0259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479828  Sterimol/B1: 2.34376  Sterimol/B2: 3.42478  Sterimol/B3: 5.6867
  Sterimol/B4: 6.06853  Sterimol/L: 18.5297 
 
 Surface and Volume Properties
  Accessible surface: 613.845  Positive charged surface: 313.147  Negative charged surface: 300.698  Volume: 339.125
  Hydrophobic surface: 513.918  Hydrophilic surface: 99.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.