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CHEMDIV-ZINC01802348

 MMsINC code: MMs00868615
Type: Neutral
Formula: C12H16N2O4S
SMILES:   S(=O)(=O)(N1CCC(=O)NCC1)c1ccc(OC)cc1
InChI:   InChI=1/C12H16N2O4S/c1-18-10-2-4-11(5-3-10)19(16,17)14-8-6-12(15)13-7-9-14/h2-5H,6-9H2,1H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -1.55215  SlogP: 0.2058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865696  Sterimol/B1: 2.62406  Sterimol/B2: 3.44926  Sterimol/B3: 4.77077
  Sterimol/B4: 5.03094  Sterimol/L: 14.5174 
 
 Surface and Volume Properties
  Accessible surface: 474.447  Positive charged surface: 309.346  Negative charged surface: 165.102  Volume: 247.875
  Hydrophobic surface: 340.956  Hydrophilic surface: 133.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.