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ENAMINE-ZINC00086717

 MMsINC code: MMs01223492
Type: Neutral
Formula: C9H9NO4S
SMILES:   S(CC(O)=O)c1ccc(N)cc1C(O)=O
InChI:   InChI=1/C9H9NO4S/c10-5-1-2-7(15-4-8(11)12)6(3-5)9(13)14/h1-3H,4,10H2,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=56.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.24 g/mol  logS: -2.0924  SlogP: 1.1437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00749457  Sterimol/B1: 2.37416  Sterimol/B2: 2.37495  Sterimol/B3: 2.56262
  Sterimol/B4: 7.25642  Sterimol/L: 13.2311 
 
 Surface and Volume Properties
  Accessible surface: 404.868  Positive charged surface: 239.909  Negative charged surface: 164.959  Volume: 190.625
  Hydrophobic surface: 134.393  Hydrophilic surface: 270.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01223493
ENAMINE-ZINC00086717