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PUBCHEM-ZINC03642976

 MMsINC code: MMs03032052
Type: Ionized
Formula: C9H22NO4S2+
SMILES:   S(=O)(=O)(C(C[NH+](CC(S(=O)(=O)C)C)C)C)C
InChI:   InChI=1/C9H21NO4S2/c1-8(15(4,11)12)6-10(3)7-9(2)16(5,13)14/h8-9H,6-7H2,1-5H3/p+1/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.59425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.41 g/mol  logS: -0.3408  SlogP: -1.6327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228518  Sterimol/B1: 2.87629  Sterimol/B2: 3.82183  Sterimol/B3: 5.09408
  Sterimol/B4: 5.50573  Sterimol/L: 11.7818 
 
 Surface and Volume Properties
  Accessible surface: 462.953  Positive charged surface: 302.561  Negative charged surface: 160.392  Volume: 247
  Hydrophobic surface: 316.185  Hydrophilic surface: 146.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03032051
PUBCHEM-ZINC03642976