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PUBCHEM-ZINC00209708

 MMsINC code: MMs02639775
Type: Neutral
Formula: C14H12N2OS
SMILES:   s1cccc1C(=O)n1c2cc(C)c(cc2nc1)C
InChI:   InChI=1/C14H12N2OS/c1-9-6-11-12(7-10(9)2)16(8-15-11)14(17)13-4-3-5-18-13/h3-8H,1-2H3

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Potential Energy
Epot(MMFF94)=88.5086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.329 g/mol  logS: -4.60831  SlogP: 3.40314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00823541  Sterimol/B1: 2.27937  Sterimol/B2: 2.52208  Sterimol/B3: 3.43209
  Sterimol/B4: 4.9661  Sterimol/L: 14.5863 
 
 Surface and Volume Properties
  Accessible surface: 454.783  Positive charged surface: 231.13  Negative charged surface: 223.653  Volume: 237.25
  Hydrophobic surface: 393.834  Hydrophilic surface: 60.949
 
 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.