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PUBCHEM-ZINC02883582

 MMsINC code: MMs02953305
Type: Neutral
Formula: C16H14N2OS
SMILES:   s1c(C)c(nc1Nc1cc(O)ccc1)-c1ccccc1
InChI:   InChI=1/C16H14N2OS/c1-11-15(12-6-3-2-4-7-12)18-16(20-11)17-13-8-5-9-14(19)10-13/h2-10,19H,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=79.8609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.367 g/mol  logS: -4.82319  SlogP: 4.56772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472359  Sterimol/B1: 2.31742  Sterimol/B2: 2.64705  Sterimol/B3: 3.80069
  Sterimol/B4: 6.42018  Sterimol/L: 16.2948 
 
 Surface and Volume Properties
  Accessible surface: 511.037  Positive charged surface: 287.618  Negative charged surface: 223.419  Volume: 266.125
  Hydrophobic surface: 419.672  Hydrophilic surface: 91.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.