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PUBCHEM-ZINC06190906

 MMsINC code: MMs03591138
Type: Neutral
Formula: C21H19N3S
SMILES:   s1cccc1C=1NN=C(N=C2C=1C=C(C=C2)C(C)C)c1ccccc1
InChI:   InChI=1/C21H19N3S/c1-14(2)16-10-11-18-17(13-16)20(19-9-6-12-25-19)23-24-21(22-18)15-7-4-3-5-8-15/h3-14,23H,1-2H3

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Potential Energy
Epot(MMFF94)=151.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.47 g/mol  logS: -6.78962  SlogP: 5.0174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419402  Sterimol/B1: 2.38168  Sterimol/B2: 2.52804  Sterimol/B3: 4.8664
  Sterimol/B4: 8.95877  Sterimol/L: 16.0597 
 
 Surface and Volume Properties
  Accessible surface: 597.926  Positive charged surface: 330.943  Negative charged surface: 266.983  Volume: 340
  Hydrophobic surface: 508.103  Hydrophilic surface: 89.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.