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PUBCHEM-ZINC03654311

 MMsINC code: MMs03034956
Type: Neutral
Formula: C15H13N3O3S
SMILES:   S(=O)(=O)(n1c2c(cc1C(=O)NN)cccc2)c1ccccc1
InChI:   InChI=1/C15H13N3O3S/c16-17-15(19)14-10-11-6-4-5-9-13(11)18(14)22(20,21)12-7-2-1-3-8-12/h1-10H,16H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.353 g/mol  logS: -4.00071  SlogP: 1.4818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127885  Sterimol/B1: 2.15984  Sterimol/B2: 3.22161  Sterimol/B3: 5.40733
  Sterimol/B4: 8.90936  Sterimol/L: 12.9787 
 
 Surface and Volume Properties
  Accessible surface: 496.923  Positive charged surface: 248.117  Negative charged surface: 243.525  Volume: 271.375
  Hydrophobic surface: 340.059  Hydrophilic surface: 156.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.