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PUBCHEM-ZINC05820554

 MMsINC code: MMs03399529
Type: Neutral
Formula: C11H25NO3S2
SMILES:   S(S(O)(=O)=O)CCNC(CCCCCC)CC
InChI:   InChI=1/C11H25NO3S2/c1-3-5-6-7-8-11(4-2)12-9-10-16-17(13,14)15/h11-12H,3-10H2,1-2H3,(H,13,14,15)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.04001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.457 g/mol  logS: -3.60067  SlogP: 2.2953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847151  Sterimol/B1: 3.22316  Sterimol/B2: 4.00489  Sterimol/B3: 4.44209
  Sterimol/B4: 8.01106  Sterimol/L: 15.1269 
 
 Surface and Volume Properties
  Accessible surface: 559.235  Positive charged surface: 364.315  Negative charged surface: 194.92  Volume: 273
  Hydrophobic surface: 346.684  Hydrophilic surface: 212.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.