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ASINEX-ZINC04487928

 MMsINC code: MMs00341543
Type: Neutral
Formula: C15H14N2O4S2
SMILES:   s1c(NC2=NS(=O)(=O)c3c2cccc3)c(cc1CC)C(OC)=O
InChI:   InChI=1/C15H14N2O4S2/c1-3-9-8-11(15(18)21-2)14(22-9)16-13-10-6-4-5-7-12(10)23(19,20)17-13/h4-8H,3H2,1-2H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.419 g/mol  logS: -4.71299  SlogP: 2.65807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277741  Sterimol/B1: 2.04765  Sterimol/B2: 2.48328  Sterimol/B3: 4.15175
  Sterimol/B4: 9.06968  Sterimol/L: 15.1383 
 
 Surface and Volume Properties
  Accessible surface: 564.289  Positive charged surface: 323.117  Negative charged surface: 241.171  Volume: 294
  Hydrophobic surface: 409.239  Hydrophilic surface: 155.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.