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ASINEX-ZINC02271122

 MMsINC code: MMs00266968
Type: Ionized
Formula: C9H16NO4S-
SMILES:   S1(=O)(=O)CC(NC(C(C)C)C(=O)[O-])CC1
InChI:   InChI=1/C9H17NO4S/c1-6(2)8(9(11)12)10-7-3-4-15(13,14)5-7/h6-8,10H,3-5H2,1-2H3,(H,11,12)/p-1/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=34.1235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.296 g/mol  logS: -0.8063  SlogP: -1.4624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156276  Sterimol/B1: 2.31807  Sterimol/B2: 2.59429  Sterimol/B3: 4.74493
  Sterimol/B4: 6.09695  Sterimol/L: 12.076 
 
 Surface and Volume Properties
  Accessible surface: 420.159  Positive charged surface: 233.409  Negative charged surface: 186.75  Volume: 209.625
  Hydrophobic surface: 231.893  Hydrophilic surface: 188.266
 
 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:


MMs00266967
ASINEX-ZINC02271122