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CHEMBLOCK-ZINC00112779

 MMsINC code: MMs00499786
Type: Ionized
Formula: C12H21N2O3S2+
SMILES:   s1c(C)c(S(=O)(=O)NCC[NH+]2CCOCC2)cc1C
InChI:   InChI=1/C12H20N2O3S2/c1-10-9-12(11(2)18-10)19(15,16)13-3-4-14-5-7-17-8-6-14/h9,13H,3-8H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.443 g/mol  logS: -1.66837  SlogP: -0.44166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943177  Sterimol/B1: 2.13284  Sterimol/B2: 3.09209  Sterimol/B3: 4.95836
  Sterimol/B4: 7.33239  Sterimol/L: 14.5614 
 
 Surface and Volume Properties
  Accessible surface: 535.319  Positive charged surface: 359.649  Negative charged surface: 175.671  Volume: 277.625
  Hydrophobic surface: 419.957  Hydrophilic surface: 115.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00499785
CHEMBLOCK-ZINC00112779