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PUBCHEM-ZINC03654260

 MMsINC code: MMs03034931
Type: Neutral
Formula: C15H13N3O3S
SMILES:   S(=O)(=O)(c1c2c([nH]c1C(=O)NN)cccc2)c1ccccc1
InChI:   InChI=1/C15H13N3O3S/c16-18-15(19)13-14(11-8-4-5-9-12(11)17-13)22(20,21)10-6-2-1-3-7-10/h1-9,17H,16H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.353 g/mol  logS: -4.0243  SlogP: 1.6042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128767  Sterimol/B1: 2.1683  Sterimol/B2: 3.30855  Sterimol/B3: 5.40185
  Sterimol/B4: 8.78312  Sterimol/L: 13.043 
 
 Surface and Volume Properties
  Accessible surface: 502.957  Positive charged surface: 258.324  Negative charged surface: 239.411  Volume: 271.375
  Hydrophobic surface: 326.149  Hydrophilic surface: 176.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.