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ENAMINE-ZINC03172196

 MMsINC code: MMs01294639
Type: Ionized
Formula: C10H8NO4S-
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)/p-1/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=41.6697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.243 g/mol  logS: -1.72658  SlogP: -0.464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465537  Sterimol/B1: 2.78919  Sterimol/B2: 3.19431  Sterimol/B3: 3.71268
  Sterimol/B4: 4.74484  Sterimol/L: 13.5087 
 
 Surface and Volume Properties
  Accessible surface: 406.993  Positive charged surface: 184.745  Negative charged surface: 222.247  Volume: 195.5
  Hydrophobic surface: 234.466  Hydrophilic surface: 172.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01294638
ENAMINE-ZINC03172196