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CHEMDIV-ZINC06893584

 MMsINC code: MMs01055189
Type: Neutral
Formula: C12H20N2O4S
SMILES:   S(=O)(=O)(N(CCC)CCC)c1cc([nH]c1)C(OC)=O
InChI:   InChI=1/C12H20N2O4S/c1-4-6-14(7-5-2)19(16,17)10-8-11(13-9-10)12(15)18-3/h8-9,13H,4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.368 g/mol  logS: -1.33427  SlogP: 1.612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114074  Sterimol/B1: 2.06784  Sterimol/B2: 2.28985  Sterimol/B3: 5.63273
  Sterimol/B4: 8.60619  Sterimol/L: 14.814 
 
 Surface and Volume Properties
  Accessible surface: 526.324  Positive charged surface: 353.499  Negative charged surface: 172.825  Volume: 266.75
  Hydrophobic surface: 338.089  Hydrophilic surface: 188.235
 
 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.