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ENAMINE-ZINC03172196

 MMsINC code: MMs01294638
Type: Neutral
Formula: C10H9NO4S
SMILES:   s1c2c(nc1C(O)C(O)C(O)=O)cccc2
InChI:   InChI=1/C10H9NO4S/c12-7(8(13)10(14)15)9-11-5-3-1-2-4-6(5)16-9/h1-4,7-8,12-13H,(H,14,15)/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=51.3189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.251 g/mol  logS: -1.46613  SlogP: 0.8707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425133  Sterimol/B1: 2.76811  Sterimol/B2: 3.13168  Sterimol/B3: 3.5788
  Sterimol/B4: 4.74941  Sterimol/L: 13.637 
 
 Surface and Volume Properties
  Accessible surface: 418.028  Positive charged surface: 215.76  Negative charged surface: 202.268  Volume: 199
  Hydrophobic surface: 237.649  Hydrophilic surface: 180.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01294639
ENAMINE-ZINC03172196