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NCID-ZINC04804707

 MMsINC code: MMs02408824
Type: Neutral
Formula: C15H16N2OS
SMILES:   S(C(C(O)c1ccccc1)c1ccccc1)C(N)=N
InChI:   InChI=1/C15H16N2OS/c16-15(17)19-14(12-9-5-2-6-10-12)13(18)11-7-3-1-4-8-11/h1-10,13-14,18H,(H3,16,17)/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=63.0238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.372 g/mol  logS: -4.45096  SlogP: 3.27897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185241  Sterimol/B1: 1.74513  Sterimol/B2: 4.74419  Sterimol/B3: 4.76599
  Sterimol/B4: 5.71931  Sterimol/L: 14.1552 
 
 Surface and Volume Properties
  Accessible surface: 487.181  Positive charged surface: 277.528  Negative charged surface: 209.653  Volume: 263.25
  Hydrophobic surface: 345.761  Hydrophilic surface: 141.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.