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ASINEX-ZINC00102617

 MMsINC code: MMs00075310
Type: Neutral
Formula: C16H15NO6S
SMILES:   S(=O)(=O)(Nc1cc(ccc1C(OC)=O)C(OC)=O)c1ccccc1
InChI:   InChI=1/C16H15NO6S/c1-22-15(18)11-8-9-13(16(19)23-2)14(10-11)17-24(20,21)12-6-4-3-5-7-12/h3-10,17H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.363 g/mol  logS: -3.81018  SlogP: 2.0606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194388  Sterimol/B1: 3.8357  Sterimol/B2: 5.08013  Sterimol/B3: 5.41984
  Sterimol/B4: 6.2789  Sterimol/L: 13.7052 
 
 Surface and Volume Properties
  Accessible surface: 561.795  Positive charged surface: 348.247  Negative charged surface: 213.549  Volume: 302
  Hydrophobic surface: 425.401  Hydrophilic surface: 136.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.