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ASINEX-ZINC00794569

 MMsINC code: MMs00166354
Type: Neutral
Formula: C16H14N4O4S
SMILES:   S(=O)(=O)(c1cc2nc([nH]c2cc1)CO)c1cc2nc([nH]c2cc1)CO
InChI:   InChI=1/C16H14N4O4S/c21-7-15-17-11-3-1-9(5-13(11)19-15)25(23,24)10-2-4-12-14(6-10)20-16(8-22)18-12/h1-6,21-22H,7-8H2,(H,17,19)(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.378 g/mol  logS: -3.39451  SlogP: 1.7894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100809  Sterimol/B1: 2.80725  Sterimol/B2: 3.93925  Sterimol/B3: 5.32145
  Sterimol/B4: 6.14871  Sterimol/L: 17.9712 
 
 Surface and Volume Properties
  Accessible surface: 577.13  Positive charged surface: 350.993  Negative charged surface: 226.137  Volume: 301.875
  Hydrophobic surface: 307.969  Hydrophilic surface: 269.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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.