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ASINEX-ZINC03684616

 MMsINC code: MMs00290019
Type: Neutral
Formula: C9H15NO4S
SMILES:   S1(=O)(=O)CC(NC(C(C)C)C(O)=O)C=C1
InChI:   InChI=1/C9H15NO4S/c1-6(2)8(9(11)12)10-7-3-4-15(13,14)5-7/h3-4,6-8,10H,5H2,1-2H3,(H,11,12)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=36.7827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.288 g/mol  logS: -0.61665  SlogP: -0.0041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121572  Sterimol/B1: 2.5975  Sterimol/B2: 3.75189  Sterimol/B3: 3.82492
  Sterimol/B4: 5.0196  Sterimol/L: 12.1217 
 
 Surface and Volume Properties
  Accessible surface: 414.839  Positive charged surface: 221.69  Negative charged surface: 193.149  Volume: 206.375
  Hydrophobic surface: 197.508  Hydrophilic surface: 217.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00290020
ASINEX-ZINC03684616