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ASINEX-ZINC05001274

 MMsINC code: MMs00430404
Type: Neutral
Formula: C15H14N2O3S
SMILES:   S(=O)(=O)(n1nc(cc1)C)c1c2c(cccc2)c(OC)cc1
InChI:   InChI=1/C15H14N2O3S/c1-11-9-10-17(16-11)21(18,19)15-8-7-14(20-2)12-5-3-4-6-13(12)15/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.354 g/mol  logS: -4.00353  SlogP: 2.59032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107976  Sterimol/B1: 2.62614  Sterimol/B2: 4.9716  Sterimol/B3: 5.43518
  Sterimol/B4: 5.46091  Sterimol/L: 14.8066 
 
 Surface and Volume Properties
  Accessible surface: 500.354  Positive charged surface: 280.441  Negative charged surface: 210.298  Volume: 269.75
  Hydrophobic surface: 414.39  Hydrophilic surface: 85.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.