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CHEMBLOCK-ZINC03079532

 MMsINC code: MMs00535242
Type: Neutral
Formula: C21H16N2O2S
SMILES:   s1c2c(nc1-c1cc(\N=C\c3cc(ccc3O)C)ccc1O)cccc2
InChI:   InChI=1/C21H16N2O2S/c1-13-6-8-18(24)14(10-13)12-22-15-7-9-19(25)16(11-15)21-23-17-4-2-3-5-20(17)26-21/h2-12,24-25H,1H3/b22-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.437 g/mol  logS: -6.43041  SlogP: 5.43352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272854  Sterimol/B1: 2.48549  Sterimol/B2: 4.98579  Sterimol/B3: 5.03208
  Sterimol/B4: 5.40726  Sterimol/L: 20.1352 
 
 Surface and Volume Properties
  Accessible surface: 625.107  Positive charged surface: 361.826  Negative charged surface: 263.281  Volume: 338.375
  Hydrophobic surface: 515.141  Hydrophilic surface: 109.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00535243
CHEMBLOCK-ZINC03079532