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PUBCHEM-ZINC05513905

 MMsINC code: MMs03293654
Type: Neutral
Formula: C13H13N3O4S
SMILES:   S(=O)(=O)(NNC(=O)c1ncccc1)c1ccc(OC)cc1
InChI:   InChI=1/C13H13N3O4S/c1-20-10-5-7-11(8-6-10)21(18,19)16-15-13(17)12-4-2-3-9-14-12/h2-9,16H,1H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.33 g/mol  logS: -2.50305  SlogP: 0.7135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450527  Sterimol/B1: 2.15821  Sterimol/B2: 3.19493  Sterimol/B3: 3.79105
  Sterimol/B4: 8.4666  Sterimol/L: 14.8204 
 
 Surface and Volume Properties
  Accessible surface: 528.267  Positive charged surface: 310.925  Negative charged surface: 217.342  Volume: 261.5
  Hydrophobic surface: 372.751  Hydrophilic surface: 155.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.