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PUBCHEM-ZINC01347613

 MMsINC code: MMs02798342
Type: Neutral
Formula: C8H8N2O3S
SMILES:   S1(=O)(=O)NCC(=O)Nc2c1cccc2
InChI:   InChI=1/C8H8N2O3S/c11-8-5-9-14(12,13)7-4-2-1-3-6(7)10-8/h1-4,9H,5H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.229 g/mol  logS: -1.57379  SlogP: -0.083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587691  Sterimol/B1: 2.51136  Sterimol/B2: 3.33154  Sterimol/B3: 3.54842
  Sterimol/B4: 5.4962  Sterimol/L: 10.6088 
 
 Surface and Volume Properties
  Accessible surface: 359.554  Positive charged surface: 182.683  Negative charged surface: 176.871  Volume: 168
  Hydrophobic surface: 194.487  Hydrophilic surface: 165.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.