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ENAMINE-ZINC05958739

 MMsINC code: MMs01648702
Type: Neutral
Formula: C21H14N4S2
SMILES:   s1cccc1-c1n(nnc1)-c1ccc(cc1)-c1nc(sc1)-c1ccccc1
InChI:   InChI=1/C21H14N4S2/c1-2-5-16(6-3-1)21-23-18(14-27-21)15-8-10-17(11-9-15)25-19(13-22-24-25)20-7-4-12-26-20/h1-14H

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Potential Energy
Epot(MMFF94)=115.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.503 g/mol  logS: -7.02725  SlogP: 5.7863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301957  Sterimol/B1: 2.79524  Sterimol/B2: 3.99347  Sterimol/B3: 4.43358
  Sterimol/B4: 5.57248  Sterimol/L: 18.5286 
 
 Surface and Volume Properties
  Accessible surface: 623.445  Positive charged surface: 278.941  Negative charged surface: 344.504  Volume: 352.375
  Hydrophobic surface: 562.2  Hydrophilic surface: 61.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.