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MAYBRIDGE-ZINC00124817

 MMsINC code: MMs02136035
Type: Neutral
Formula: C15H13NO2S2
SMILES:   s1c(C(OC)=O)c(-c2ccc(cc2)C)c(C#N)c1SC
InChI:   InChI=1/C15H13NO2S2/c1-9-4-6-10(7-5-9)12-11(8-16)15(19-3)20-13(12)14(17)18-2/h4-7H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.406 g/mol  logS: -6.15717  SlogP: 4.1037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667582  Sterimol/B1: 3.34905  Sterimol/B2: 3.36783  Sterimol/B3: 5.22232
  Sterimol/B4: 7.3389  Sterimol/L: 15.0088 
 
 Surface and Volume Properties
  Accessible surface: 530.911  Positive charged surface: 299.904  Negative charged surface: 231.007  Volume: 278.625
  Hydrophobic surface: 407.003  Hydrophilic surface: 123.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.