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MAYBRIDGE-ZINC00157712

 MMsINC code: MMs02143392
Type: Neutral
Formula: C12H18N2O4S2
SMILES:   s1cccc1S(=O)(=O)NC1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C12H18N2O4S2/c1-2-18-12(15)14-7-5-10(6-8-14)13-20(16,17)11-4-3-9-19-11/h3-4,9-10,13H,2,5-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.659308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.418 g/mol  logS: -2.21086  SlogP: 1.6473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766156  Sterimol/B1: 2.8431  Sterimol/B2: 3.10179  Sterimol/B3: 4.22212
  Sterimol/B4: 7.13779  Sterimol/L: 14.1969 
 
 Surface and Volume Properties
  Accessible surface: 528.609  Positive charged surface: 323.985  Negative charged surface: 204.624  Volume: 275.25
  Hydrophobic surface: 386.354  Hydrophilic surface: 142.255
 
 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.