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ASINEX-ZINC05042943

 MMsINC code: MMs00439603
Type: Ionized
Formula: C12H25N2O2S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C1CCCCC1)CC
InChI:   InChI=1/C12H24N2O2S/c1-2-17(15,16)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h12H,2-11H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=30.9036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.41 g/mol  logS: -1.29527  SlogP: -0.1307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830946  Sterimol/B1: 3.13552  Sterimol/B2: 3.14257  Sterimol/B3: 4.12304
  Sterimol/B4: 4.36027  Sterimol/L: 15.4656 
 
 Surface and Volume Properties
  Accessible surface: 483.658  Positive charged surface: 370.913  Negative charged surface: 112.745  Volume: 261
  Hydrophobic surface: 385.149  Hydrophilic surface: 98.509
 
 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:


MMs00439602
ASINEX-ZINC05042943