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MDPI-ZINC03852272

 MMsINC code: MMs02183790
Type: Neutral
Formula: C13H12N2O2S
SMILES:   S(=O)(=O)(NN=C1C=CC=CC=C1)c1ccccc1
InChI:   InChI=1/C13H12N2O2S/c16-18(17,13-10-6-3-7-11-13)15-14-12-8-4-1-2-5-9-12/h1-11,15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.317 g/mol  logS: -3.70984  SlogP: 2.0031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110039  Sterimol/B1: 3.20414  Sterimol/B2: 4.54513  Sterimol/B3: 4.59737
  Sterimol/B4: 5.23299  Sterimol/L: 13.3092 
 
 Surface and Volume Properties
  Accessible surface: 474.328  Positive charged surface: 223.878  Negative charged surface: 250.45  Volume: 235.375
  Hydrophobic surface: 383.513  Hydrophilic surface: 90.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.