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PUBCHEM-ZINC00383896

 MMsINC code: MMs02668640
Type: Neutral
Formula: C15H12N2OS
SMILES:   s1nnc(c1)-c1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C15H12N2OS/c1-2-4-12(5-3-1)10-18-14-8-6-13(7-9-14)15-11-19-17-16-15/h1-9,11H,10H2

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Potential Energy
Epot(MMFF94)=68.6664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.34 g/mol  logS: -4.29261  SlogP: 4.0505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498088  Sterimol/B1: 3.61708  Sterimol/B2: 3.61958  Sterimol/B3: 3.80758
  Sterimol/B4: 3.81115  Sterimol/L: 17.5742 
 
 Surface and Volume Properties
  Accessible surface: 502.027  Positive charged surface: 274.645  Negative charged surface: 227.382  Volume: 252.375
  Hydrophobic surface: 448.338  Hydrophilic surface: 53.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.