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PUBCHEM-ZINC05139465

 MMsINC code: MMs03211448
Type: Ionized
Formula: C10H14NO3S-
SMILES:   S(=O)(=O)([O-])c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C10H15NO3S/c1-3-11(4-2)9-5-7-10(8-6-9)15(12,13)14/h5-8H,3-4H2,1-2H3,(H,12,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.292 g/mol  logS: -2.0883  SlogP: 1.4369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831169  Sterimol/B1: 2.31808  Sterimol/B2: 2.33063  Sterimol/B3: 3.76414
  Sterimol/B4: 6.64565  Sterimol/L: 11.4137 
 
 Surface and Volume Properties
  Accessible surface: 421.87  Positive charged surface: 221.212  Negative charged surface: 200.658  Volume: 209.625
  Hydrophobic surface: 257.28  Hydrophilic surface: 164.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 0
  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:


MMs03211447
PUBCHEM-ZINC05139465