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IBS-ZINC00540509

 MMsINC code: MMs01750739
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6483 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: 0.032478  Sterimol/B1: 3.3138  Sterimol/B2: 3.54475  Sterimol/B3: 3.66363
  Sterimol/B4: 5.2493  Sterimol/L: 18.3297 
 
 Surface and Volume Properties
  Accessible surface: 562.647  Positive charged surface: 279.342  Negative charged surface: 283.305  Volume: 297.375
  Hydrophobic surface: 427.558  Hydrophilic surface: 135.089
 
 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.