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ENAMINE-ZINC00081700

 MMsINC code: MMs01223350
Type: Ionized
Formula: C10H12NO6S-
SMILES:   S(=O)(=O)(NCC(=O)[O-])c1cc(OC)ccc1OC
InChI:   InChI=1/C10H13NO6S/c1-16-7-3-4-8(17-2)9(5-7)18(14,15)11-6-10(12)13/h3-5,11H,6H2,1-2H3,(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=38.4214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.273 g/mol  logS: -1.57991  SlogP: -1.268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876903  Sterimol/B1: 2.86335  Sterimol/B2: 3.61445  Sterimol/B3: 4.62823
  Sterimol/B4: 5.8707  Sterimol/L: 14.1695 
 
 Surface and Volume Properties
  Accessible surface: 458.157  Positive charged surface: 273.488  Negative charged surface: 184.669  Volume: 227.875
  Hydrophobic surface: 279.05  Hydrophilic surface: 179.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01223349
ENAMINE-ZINC00081700