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PUBCHEM-ZINC01453987

 MMsINC code: MMs02807277
Type: Neutral
Formula: C21H18N2O2S
SMILES:   s1cccc1C1=NN2C(C1)c1c(OC2c2cc(OC)ccc2)cccc1
InChI:   InChI=1/C21H18N2O2S/c1-24-15-7-4-6-14(12-15)21-23-18(16-8-2-3-9-19(16)25-21)13-17(22-23)20-10-5-11-26-20/h2-12,18,21H,13H2,1H3/t18-,21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.453 g/mol  logS: -5.06099  SlogP: 5.19  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664638  Sterimol/B1: 3.35915  Sterimol/B2: 3.55483  Sterimol/B3: 6.15509
  Sterimol/B4: 8.08861  Sterimol/L: 15.2976 
 
 Surface and Volume Properties
  Accessible surface: 605.892  Positive charged surface: 350.768  Negative charged surface: 255.124  Volume: 339.75
  Hydrophobic surface: 576.779  Hydrophilic surface: 29.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.