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MAYBRIDGE-ZINC02146260

 MMsINC code: MMs02158520
Type: Neutral
Formula: C13H12N2OS2
SMILES:   S(\C(\S\C=C\C(=O)c1ccc(cc1)C)=N\C#N)C
InChI:   InChI=1/C13H12N2OS2/c1-10-3-5-11(6-4-10)12(16)7-8-18-13(17-2)15-9-14/h3-8H,1-2H3/b8-7+,15-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.384 g/mol  logS: -5.39141  SlogP: 3.6247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.005694  Sterimol/B1: 2.23004  Sterimol/B2: 2.51087  Sterimol/B3: 3.38165
  Sterimol/B4: 5.8953  Sterimol/L: 16.4337 
 
 Surface and Volume Properties
  Accessible surface: 524.482  Positive charged surface: 243.323  Negative charged surface: 281.158  Volume: 256
  Hydrophobic surface: 334.813  Hydrophilic surface: 189.669
 
 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.