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CHEMDIV-ZINC01050136

 MMsINC code: MMs00861814
Type: Neutral
Formula: C17H14N2O4S2
SMILES:   s1cccc1S(=O)(=O)N(C(=O)c1ccncc1)c1ccc(OC)cc1
InChI:   InChI=1/C17H14N2O4S2/c1-23-15-6-4-14(5-7-15)19(17(20)13-8-10-18-11-9-13)25(21,22)16-3-2-12-24-16/h2-12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.441 g/mol  logS: -4.05308  SlogP: 3.1874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126193  Sterimol/B1: 2.53588  Sterimol/B2: 3.76578  Sterimol/B3: 4.42891
  Sterimol/B4: 7.18751  Sterimol/L: 15.5549 
 
 Surface and Volume Properties
  Accessible surface: 553.799  Positive charged surface: 336.841  Negative charged surface: 216.958  Volume: 315.25
  Hydrophobic surface: 462.326  Hydrophilic surface: 91.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.