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ASINEX-ZINC04487240

 MMsINC code: MMs00340853
Type: Neutral
Formula: C14H11NO4S2
SMILES:   s1cccc1CNS(=O)(=O)c1cc2C=CC(Oc2cc1)=O
InChI:   InChI=1/C14H11NO4S2/c16-14-6-3-10-8-12(4-5-13(10)19-14)21(17,18)15-9-11-2-1-7-20-11/h1-8,15H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.377 g/mol  logS: -4.18355  SlogP: 2.4252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114758  Sterimol/B1: 2.52917  Sterimol/B2: 3.00842  Sterimol/B3: 5.46062
  Sterimol/B4: 6.43065  Sterimol/L: 16.1197 
 
 Surface and Volume Properties
  Accessible surface: 521.797  Positive charged surface: 227.208  Negative charged surface: 294.59  Volume: 264.5
  Hydrophobic surface: 369.158  Hydrophilic surface: 152.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.