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PUBCHEM-ZINC05968186

 MMsINC code: MMs03467809
Type: Neutral
Formula: C15H12N2OS
SMILES:   s1c2c(cccc2)c(O)c1N=Nc1ccc(cc1)C
InChI:   InChI=1/C15H12N2OS/c1-10-6-8-11(9-7-10)16-17-15-14(18)12-4-2-3-5-13(12)19-15/h2-9,18H,1H3/b17-16+

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Potential Energy
Epot(MMFF94)=65.8783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.34 g/mol  logS: -5.20134  SlogP: 5.33072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0035729  Sterimol/B1: 2.16218  Sterimol/B2: 2.51003  Sterimol/B3: 3.78548
  Sterimol/B4: 4.45452  Sterimol/L: 16.904 
 
 Surface and Volume Properties
  Accessible surface: 511.934  Positive charged surface: 267.137  Negative charged surface: 238.93  Volume: 254.375
  Hydrophobic surface: 467.976  Hydrophilic surface: 43.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.