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IFLAB-ZINC04159072

 MMsINC code: MMs02022835
Type: Ionized
Formula: C10H20NO2S+
SMILES:   S1(=O)(=O)CC([NH+]2CCCCCC2)CC1
InChI:   InChI=1/C10H19NO2S/c12-14(13)8-5-10(9-14)11-6-3-1-2-4-7-11/h10H,1-9H2/p+1/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.341 g/mol  logS: -0.88174  SlogP: -0.3676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158649  Sterimol/B1: 2.95463  Sterimol/B2: 3.03127  Sterimol/B3: 3.79056
  Sterimol/B4: 4.93711  Sterimol/L: 11.9316 
 
 Surface and Volume Properties
  Accessible surface: 409.313  Positive charged surface: 290.407  Negative charged surface: 118.906  Volume: 211
  Hydrophobic surface: 320.023  Hydrophilic surface: 89.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02022834
IFLAB-ZINC04159072