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PUBCHEM-ZINC03157468

 MMsINC code: MMs03002744
Type: Neutral
Formula: C11H16N2O5S
SMILES:   S(=O)(=O)(NCCO)c1ccc(NC(OCC)=O)cc1
InChI:   InChI=1/C11H16N2O5S/c1-2-18-11(15)13-9-3-5-10(6-4-9)19(16,17)12-7-8-14/h3-6,12,14H,2,7-8H2,1H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.324 g/mol  logS: -1.62644  SlogP: 0.5256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624995  Sterimol/B1: 3.2305  Sterimol/B2: 3.3395  Sterimol/B3: 4.63777
  Sterimol/B4: 5.37333  Sterimol/L: 16.7551 
 
 Surface and Volume Properties
  Accessible surface: 524.171  Positive charged surface: 343.038  Negative charged surface: 181.133  Volume: 249.375
  Hydrophobic surface: 308.283  Hydrophilic surface: 215.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.