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CHEMDIV-ZINC00125483

 MMsINC code: MMs00834026
Type: Tautomer
Formula: C13H14N2OS
SMILES:   S1C(Cc2ccccc2)C(C)=C(C(=O)N)C1=N
InChI:   InChI=1/C13H14N2OS/c1-8-10(7-9-5-3-2-4-6-9)17-13(15)11(8)12(14)16/h2-6,10,15H,7H2,1H3,(H2,14,16)/b15-13+/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -3.95962  SlogP: 2.12354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635085  Sterimol/B1: 2.10004  Sterimol/B2: 2.9493  Sterimol/B3: 3.14515
  Sterimol/B4: 6.74469  Sterimol/L: 14.0051 
 
 Surface and Volume Properties
  Accessible surface: 456.277  Positive charged surface: 247.555  Negative charged surface: 208.722  Volume: 235
  Hydrophobic surface: 271.853  Hydrophilic surface: 184.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00834025
CHEMDIV-ZINC00125483