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PUBCHEM-ZINC06555541

 MMsINC code: MMs03793747
Type: Ionized
Formula: C12H21N2O2S+
SMILES:   S(=O)(=O)(NCC[NH+](CC)CC)c1ccccc1
InChI:   InChI=1/C12H20N2O2S/c1-3-14(4-2)11-10-13-17(15,16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.378 g/mol  logS: -1.75078  SlogP: -0.1104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105147  Sterimol/B1: 2.40978  Sterimol/B2: 3.26892  Sterimol/B3: 4.2777
  Sterimol/B4: 6.92584  Sterimol/L: 13.9927 
 
 Surface and Volume Properties
  Accessible surface: 499.797  Positive charged surface: 323.124  Negative charged surface: 176.673  Volume: 259.625
  Hydrophobic surface: 362.414  Hydrophilic surface: 137.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03793746
PUBCHEM-ZINC06555541