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PUBCHEM-ZINC01527268

 MMsINC code: MMs02812752
Type: Neutral
Formula: C16H14N2OS2
SMILES:   s1cc(nc1-n1cccc1C=O)-c1ccc(SCC)cc1
InChI:   InChI=1/C16H14N2OS2/c1-2-20-14-7-5-12(6-8-14)15-11-21-16(17-15)18-9-3-4-13(18)10-19/h3-11H,2H2,1H3

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Potential Energy
Epot(MMFF94)=59.5515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.433 g/mol  logS: -4.92016  SlogP: 4.5253  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00472688  Sterimol/B1: 2.39816  Sterimol/B2: 2.4147  Sterimol/B3: 4.48369
  Sterimol/B4: 5.31049  Sterimol/L: 18.4113 
 
 Surface and Volume Properties
  Accessible surface: 543.745  Positive charged surface: 259.503  Negative charged surface: 284.242  Volume: 292.125
  Hydrophobic surface: 384.693  Hydrophilic surface: 159.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.