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MAYBRIDGE-ZINC04349755

 MMsINC code: MMs02170406
Type: Neutral
Formula: C16H15NO4S3
SMILES:   s1c(C(OCC)=O)c(-c2sccc2)c(C#N)c1SCC(OCC)=O
InChI:   InChI=1/C16H15NO4S3/c1-3-20-12(18)9-23-16-10(8-17)13(11-6-5-7-22-11)14(24-16)15(19)21-4-2/h5-7H,3-4,9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.497 g/mol  logS: -6.36839  SlogP: 4.18018  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0216295  Sterimol/B1: 3.11161  Sterimol/B2: 3.73403  Sterimol/B3: 6.39401
  Sterimol/B4: 7.28346  Sterimol/L: 18.4598 
 
 Surface and Volume Properties
  Accessible surface: 639.705  Positive charged surface: 355.22  Negative charged surface: 284.485  Volume: 330.75
  Hydrophobic surface: 438.769  Hydrophilic surface: 200.936
 
 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.