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PUBCHEM-ZINC02663114

 MMsINC code: MMs02908475
Type: Neutral
Formula: C19H16N4S2
SMILES:   s1cccc1CNC(=S)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H16N4S2/c24-19(20-12-15-4-3-11-25-15)21-14-9-7-13(8-10-14)18-22-16-5-1-2-6-17(16)23-18/h1-11H,12H2,(H,22,23)(H2,20,21,24)

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Potential Energy
Epot(MMFF94)=87.8514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.497 g/mol  logS: -7.32476  SlogP: 5.0444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146175  Sterimol/B1: 2.99436  Sterimol/B2: 3.20118  Sterimol/B3: 3.51819
  Sterimol/B4: 4.89285  Sterimol/L: 21.7859 
 
 Surface and Volume Properties
  Accessible surface: 639.389  Positive charged surface: 325.527  Negative charged surface: 313.862  Volume: 336.25
  Hydrophobic surface: 511.728  Hydrophilic surface: 127.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.