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ASINEX-ZINC00471032

 MMsINC code: MMs00136531
Type: Neutral
Formula: C16H16N2O5S
SMILES:   S(=O)(=O)(NCC(=O)Nc1cc2OCOc2cc1)c1ccc(cc1)C
InChI:   InChI=1/C16H16N2O5S/c1-11-2-5-13(6-3-11)24(20,21)17-9-16(19)18-12-4-7-14-15(8-12)23-10-22-14/h2-8,17H,9-10H2,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.379 g/mol  logS: -3.64831  SlogP: 1.64072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388436  Sterimol/B1: 2.77745  Sterimol/B2: 3.08357  Sterimol/B3: 4.28763
  Sterimol/B4: 7.01936  Sterimol/L: 18.8036 
 
 Surface and Volume Properties
  Accessible surface: 583.898  Positive charged surface: 341.734  Negative charged surface: 242.164  Volume: 300
  Hydrophobic surface: 397.395  Hydrophilic surface: 186.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.