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ENAMINE-ZINC03384325

 MMsINC code: MMs01409252
Type: Neutral
Formula: C15H15NO3S2
SMILES:   s1ccc(C)c1C(OCC(=O)Nc1ccccc1SC)=O
InChI:   InChI=1/C15H15NO3S2/c1-10-7-8-21-14(10)15(18)19-9-13(17)16-11-5-3-4-6-12(11)20-2/h3-8H,9H2,1-2H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -4.75158  SlogP: 3.57392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203131  Sterimol/B1: 2.7311  Sterimol/B2: 3.26874  Sterimol/B3: 3.39174
  Sterimol/B4: 6.6695  Sterimol/L: 17.015 
 
 Surface and Volume Properties
  Accessible surface: 567.749  Positive charged surface: 295.458  Negative charged surface: 272.291  Volume: 290.375
  Hydrophobic surface: 461.267  Hydrophilic surface: 106.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.