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ASINEX-ZINC01033022

 MMsINC code: MMs00228076
Type: Neutral
Formula: C13H13NO4S2
SMILES:   S1\C(=C\c2cc(OC)c(OC)c(OC)c2)\C(=O)NC1=S
InChI:   InChI=1/C13H13NO4S2/c1-16-8-4-7(5-9(17-2)11(8)18-3)6-10-12(15)14-13(19)20-10/h4-6H,1-3H3,(H,14,15,19)/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.382 g/mol  logS: -4.49508  SlogP: 2.2012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552034  Sterimol/B1: 1.969  Sterimol/B2: 2.49281  Sterimol/B3: 3.6817
  Sterimol/B4: 8.73957  Sterimol/L: 15.5442 
 
 Surface and Volume Properties
  Accessible surface: 517.389  Positive charged surface: 331.724  Negative charged surface: 185.665  Volume: 269.5
  Hydrophobic surface: 318.225  Hydrophilic surface: 199.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.