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IBS-ZINC00540510

 MMsINC code: MMs01750740
Type: Neutral
Formula: C17H14N2O4S
SMILES:   S1(=O)(=O)N(CC2ON=C(C2)c2ccccc2)C(=O)c2c1cccc2
InChI:   InChI=1/C17H14N2O4S/c20-17-14-8-4-5-9-16(14)24(21,22)19(17)11-13-10-15(18-23-13)12-6-2-1-3-7-12/h1-9,13H,10-11H2/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.375 g/mol  logS: -4.18403  SlogP: 2.0243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445049  Sterimol/B1: 2.8587  Sterimol/B2: 3.5526  Sterimol/B3: 4.29652
  Sterimol/B4: 4.96234  Sterimol/L: 18.2873 
 
 Surface and Volume Properties
  Accessible surface: 562.906  Positive charged surface: 282.268  Negative charged surface: 280.638  Volume: 295
  Hydrophobic surface: 430.666  Hydrophilic surface: 132.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.