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ASINEX-ZINC00178217

 MMsINC code: MMs00085510
Type: Ionized
Formula: C14H29N2O2S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C1CCCCCC1)CCC
InChI:   InChI=1/C14H28N2O2S/c1-2-13-19(17,18)16-11-9-15(10-12-16)14-7-5-3-4-6-8-14/h14H,2-13H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.464 g/mol  logS: -2.01226  SlogP: 0.6495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110144  Sterimol/B1: 2.02813  Sterimol/B2: 3.54647  Sterimol/B3: 3.95754
  Sterimol/B4: 7.32769  Sterimol/L: 14.0659 
 
 Surface and Volume Properties
  Accessible surface: 531.24  Positive charged surface: 411.095  Negative charged surface: 120.145  Volume: 296.375
  Hydrophobic surface: 431.851  Hydrophilic surface: 99.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00085509
ASINEX-ZINC00178217