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PUBCHEM-ZINC03642978

 MMsINC code: MMs03032054
Type: Ionized
Formula: C7H18NO4S2+
SMILES:   S(=O)(=O)(CC[NH+](CCS(=O)(=O)C)C)C
InChI:   InChI=1/C7H17NO4S2/c1-8(4-6-13(2,9)10)5-7-14(3,11)12/h4-7H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=6.56522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.356 g/mol  logS: 0.31362  SlogP: -2.4097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697179  Sterimol/B1: 1.969  Sterimol/B2: 3.27903  Sterimol/B3: 3.43355
  Sterimol/B4: 5.93864  Sterimol/L: 15.2275 
 
 Surface and Volume Properties
  Accessible surface: 453.474  Positive charged surface: 274.17  Negative charged surface: 179.304  Volume: 211.125
  Hydrophobic surface: 283.5  Hydrophilic surface: 169.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs03032053
PUBCHEM-ZINC03642978