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ENAMINE-ZINC06607637

 MMsINC code: MMs01685439
Type: Neutral
Formula: C21H18N4O2S
SMILES:   s1cccc1-c1nn(cc1C(=O)Nc1ccc(OC)nc1)Cc1ccccc1
InChI:   InChI=1/C21H18N4O2S/c1-27-19-10-9-16(12-22-19)23-21(26)17-14-25(13-15-6-3-2-4-7-15)24-20(17)18-8-5-11-28-18/h2-12,14H,13H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=107.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.467 g/mol  logS: -4.57405  SlogP: 4.5822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550219  Sterimol/B1: 3.01066  Sterimol/B2: 3.22477  Sterimol/B3: 4.75213
  Sterimol/B4: 9.01764  Sterimol/L: 19.2023 
 
 Surface and Volume Properties
  Accessible surface: 671.508  Positive charged surface: 425.778  Negative charged surface: 245.73  Volume: 364.625
  Hydrophobic surface: 589.478  Hydrophilic surface: 82.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.