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ASINEX-ZINC00802904

 MMsINC code: MMs00171079
Type: Neutral
Formula: C18H16N2O6S
SMILES:   S1(=O)(=O)N(CC(=O)Nc2cccc(C(OC)=O)c2C)C(=O)c2c1cccc2
InChI:   InChI=1/C18H16N2O6S/c1-11-12(18(23)26-2)7-5-8-14(11)19-16(21)10-20-17(22)13-6-3-4-9-15(13)27(20,24)25/h3-9H,10H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.4 g/mol  logS: -4.3651  SlogP: 1.56482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638566  Sterimol/B1: 2.05966  Sterimol/B2: 4.13378  Sterimol/B3: 4.32332
  Sterimol/B4: 6.47405  Sterimol/L: 19.5408 
 
 Surface and Volume Properties
  Accessible surface: 614.997  Positive charged surface: 354.284  Negative charged surface: 260.713  Volume: 329.375
  Hydrophobic surface: 452.555  Hydrophilic surface: 162.442
 
 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.