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NCID-ZINC02036170

 MMsINC code: MMs02378863
Type: Neutral
Formula: C12H16N2O4S
SMILES:   S(=O)(=O)(N)c1ccc(\N=C\2/OC(CCC/2)CO)cc1
InChI:   InChI=1/C12H16N2O4S/c13-19(16,17)11-6-4-9(5-7-11)14-12-3-1-2-10(8-15)18-12/h4-7,10,15H,1-3,8H2,(H2,13,16,17)/b14-12-/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -2.37571  SlogP: 0.9254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631438  Sterimol/B1: 2.47844  Sterimol/B2: 2.61463  Sterimol/B3: 3.87065
  Sterimol/B4: 7.0369  Sterimol/L: 14.2052 
 
 Surface and Volume Properties
  Accessible surface: 487.127  Positive charged surface: 313.679  Negative charged surface: 173.448  Volume: 247
  Hydrophobic surface: 292.282  Hydrophilic surface: 194.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02378864
NCID-ZINC02036170