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CHEMDIV-ZINC07006356

 MMsINC code: MMs01071420
Type: Neutral
Formula: C13H18N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCCC1
InChI:   InChI=1/C13H18N2O4S2/c16-13(14-3-1-2-4-14)12-9-11(10-20-12)21(17,18)15-5-7-19-8-6-15/h9-10H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.429 g/mol  logS: -1.98911  SlogP: 1.005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508907  Sterimol/B1: 3.21625  Sterimol/B2: 3.46883  Sterimol/B3: 4.08302
  Sterimol/B4: 4.6606  Sterimol/L: 15.9319 
 
 Surface and Volume Properties
  Accessible surface: 522.802  Positive charged surface: 353.142  Negative charged surface: 169.66  Volume: 279.75
  Hydrophobic surface: 416.71  Hydrophilic surface: 106.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.