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OTAVA-ZINC05013280

 MMsINC code: MMs02587153
Type: Neutral
Formula: C22H15N3O2S
SMILES:   S\1c2n(nc(n2)Cc2ccccc2)C(=O)/C/1=C\c1oc(cc1)-c1ccccc1
InChI:   InChI=1/C22H15N3O2S/c26-21-19(14-17-11-12-18(27-17)16-9-5-2-6-10-16)28-22-23-20(24-25(21)22)13-15-7-3-1-4-8-15/h1-12,14H,13H2/b19-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.447 g/mol  logS: -7.56174  SlogP: 4.91587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04089  Sterimol/B1: 2.37477  Sterimol/B2: 4.06075  Sterimol/B3: 5.6887
  Sterimol/B4: 6.89435  Sterimol/L: 18.7084 
 
 Surface and Volume Properties
  Accessible surface: 649.925  Positive charged surface: 333.774  Negative charged surface: 316.151  Volume: 354
  Hydrophobic surface: 551.218  Hydrophilic surface: 98.707
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.