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CHEMBLOCK-ZINC01700972

 MMsINC code: MMs00528643
Type: Ionized
Formula: C10H12NO4S-
SMILES:   S(=O)(=O)(N(CCC(=O)[O-])C)c1ccccc1
InChI:   InChI=1/C10H13NO4S/c1-11(8-7-10(12)13)16(14,15)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=3.69501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.275 g/mol  logS: -1.43665  SlogP: -0.5529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128724  Sterimol/B1: 2.20919  Sterimol/B2: 2.44909  Sterimol/B3: 5.17316
  Sterimol/B4: 6.29114  Sterimol/L: 13.0966 
 
 Surface and Volume Properties
  Accessible surface: 427.521  Positive charged surface: 220.222  Negative charged surface: 207.299  Volume: 212.75
  Hydrophobic surface: 266.205  Hydrophilic surface: 161.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00528642
CHEMBLOCK-ZINC01700972