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ENAMINE-ZINC01492967

 MMsINC code: MMs01242012
Type: Ionized
Formula: C9H7O4S-
SMILES:   S(=O)(=O)(\C=C\C(=O)[O-])c1ccccc1
InChI:   InChI=1/C9H8O4S/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6+

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Potential Energy
Epot(MMFF94)=23.9892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.217 g/mol  logS: -2.05443  SlogP: -0.2761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198138  Sterimol/B1: 3.00401  Sterimol/B2: 3.36381  Sterimol/B3: 4.78005
  Sterimol/B4: 4.96024  Sterimol/L: 11.2576 
 
 Surface and Volume Properties
  Accessible surface: 384.934  Positive charged surface: 147.119  Negative charged surface: 237.815  Volume: 177.25
  Hydrophobic surface: 212.242  Hydrophilic surface: 172.692
 
 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:


MMs01242011
ENAMINE-ZINC01492967