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ASINEX-ZINC03684616

 MMsINC code: MMs00290020
Type: Ionized
Formula: C9H14NO4S-
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)/p-1/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=39.2083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.28 g/mol  logS: -0.8771  SlogP: -1.3388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125276  Sterimol/B1: 2.54784  Sterimol/B2: 4.04209  Sterimol/B3: 4.15004
  Sterimol/B4: 4.74218  Sterimol/L: 12.4842 
 
 Surface and Volume Properties
  Accessible surface: 411.649  Positive charged surface: 202.965  Negative charged surface: 208.685  Volume: 204.75
  Hydrophobic surface: 199.016  Hydrophilic surface: 212.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00290019
ASINEX-ZINC03684616