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PUBCHEM-ZINC05161894

 MMsINC code: MMs03217367
Type: Ionized
Formula: C8H10NO5S-
SMILES:   S(OCCOc1ccc(N)cc1)(=O)(=O)[O-]
InChI:   InChI=1/C8H11NO5S/c9-7-1-3-8(4-2-7)13-5-6-14-15(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)/p-1

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Potential Energy
Epot(MMFF94)=24.7269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.236 g/mol  logS: -1.50277  SlogP: 0.1244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629748  Sterimol/B1: 2.51653  Sterimol/B2: 2.95406  Sterimol/B3: 3.9137
  Sterimol/B4: 4.97576  Sterimol/L: 13.4569 
 
 Surface and Volume Properties
  Accessible surface: 420.223  Positive charged surface: 216.4  Negative charged surface: 203.823  Volume: 186.375
  Hydrophobic surface: 220.657  Hydrophilic surface: 199.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03217366
PUBCHEM-ZINC05161894