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NCID-ZINC05439097

 MMsINC code: MMs02462704
Type: Neutral
Formula: C10H14N2O4S
SMILES:   S(O\N=C(\OCCC)/N)(=O)(=O)c1ccccc1
InChI:   InChI=1/C10H14N2O4S/c1-2-8-15-10(11)12-16-17(13,14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.298 g/mol  logS: -2.7494  SlogP: 1.0482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131076  Sterimol/B1: 2.225  Sterimol/B2: 3.10695  Sterimol/B3: 4.52659
  Sterimol/B4: 7.58343  Sterimol/L: 12.4127 
 
 Surface and Volume Properties
  Accessible surface: 469.91  Positive charged surface: 280.507  Negative charged surface: 189.403  Volume: 225.25
  Hydrophobic surface: 291.204  Hydrophilic surface: 178.706
 
 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.