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PUBCHEM-ZINC01006285

 MMsINC code: MMs02755214
Type: Neutral
Formula: C5H8N2O2S2
SMILES:   s1cc(nc1NS(=O)(=O)C)C
InChI:   InChI=1/C5H8N2O2S2/c1-4-3-10-5(6-4)7-11(2,8)9/h3H,1-2H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.21157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.263 g/mol  logS: -1.00762  SlogP: 0.82302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785747  Sterimol/B1: 2.85941  Sterimol/B2: 3.08576  Sterimol/B3: 3.87649
  Sterimol/B4: 3.94443  Sterimol/L: 10.9722 
 
 Surface and Volume Properties
  Accessible surface: 354.643  Positive charged surface: 177.416  Negative charged surface: 177.227  Volume: 152.125
  Hydrophobic surface: 232.204  Hydrophilic surface: 122.439
 
 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.