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PUBCHEM-ZINC02752214

 MMsINC code: MMs02916916
Type: Neutral
Formula: C12H20N2O4S2
SMILES:   S(=O)(=O)(NCc1cc(ccc1)CNS(=O)(=O)CC)CC
InChI:   InChI=1/C12H20N2O4S2/c1-3-19(15,16)13-9-11-6-5-7-12(8-11)10-14-20(17,18)4-2/h5-8,13-14H,3-4,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-19.9374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.434 g/mol  logS: -1.60334  SlogP: 1.098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373073  Sterimol/B1: 2.72038  Sterimol/B2: 3.77311  Sterimol/B3: 4.24663
  Sterimol/B4: 7.00802  Sterimol/L: 18.2746 
 
 Surface and Volume Properties
  Accessible surface: 567.429  Positive charged surface: 328.23  Negative charged surface: 239.199  Volume: 284.625
  Hydrophobic surface: 348.748  Hydrophilic surface: 218.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.