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CHEMSTAR-ZINC01786790

 MMsINC code: MMs01079185
Type: Ionized
Formula: C9H21N2O3S+
SMILES:   S(=O)(=O)(CCC(=O)N)CC[NH+](CC)CC
InChI:   InChI=1/C9H20N2O3S/c1-3-11(4-2)6-8-15(13,14)7-5-9(10)12/h3-8H2,1-2H3,(H2,10,12)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.22824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.344 g/mol  logS: -0.39011  SlogP: -1.7987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629995  Sterimol/B1: 2.15768  Sterimol/B2: 2.48634  Sterimol/B3: 4.65289
  Sterimol/B4: 6.70171  Sterimol/L: 14.724 
 
 Surface and Volume Properties
  Accessible surface: 483.414  Positive charged surface: 334.239  Negative charged surface: 149.175  Volume: 230
  Hydrophobic surface: 252.851  Hydrophilic surface: 230.563
 
 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:


MMs01079184
CHEMSTAR-ZINC01786790