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ENAMINE-ZINC03172194

 MMsINC code: MMs01294634
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)=51.1208 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: 0.0489949  Sterimol/B1: 3.00431  Sterimol/B2: 3.07966  Sterimol/B3: 3.27147
  Sterimol/B4: 4.64441  Sterimol/L: 13.7831 
 
 Surface and Volume Properties
  Accessible surface: 421.203  Positive charged surface: 220.862  Negative charged surface: 200.341  Volume: 200.125
  Hydrophobic surface: 234.488  Hydrophilic surface: 186.715
 
 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


MMs01294635
ENAMINE-ZINC03172194