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IBS-ZINC02396687

 MMsINC code: MMs01850495
Type: Neutral
Formula: C20H18N4S
SMILES:   S(Cc1c2c(ccc1)cccc2)c1nnc(n1N)-c1cc(ccc1)C
InChI:   InChI=1/C20H18N4S/c1-14-6-4-9-16(12-14)19-22-23-20(24(19)21)25-13-17-10-5-8-15-7-2-3-11-18(15)17/h2-12H,13,21H2,1H3

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Potential Energy
Epot(MMFF94)=90.8324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.458 g/mol  logS: -8.39181  SlogP: 4.67922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556044  Sterimol/B1: 2.50192  Sterimol/B2: 3.52353  Sterimol/B3: 5.03824
  Sterimol/B4: 5.93089  Sterimol/L: 18.7998 
 
 Surface and Volume Properties
  Accessible surface: 610.53  Positive charged surface: 329.57  Negative charged surface: 270.673  Volume: 334.375
  Hydrophobic surface: 491.815  Hydrophilic surface: 118.715
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.