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NCID-ZINC01677521

 MMsINC code: MMs02312504
Type: Neutral
Formula: C13H19NO4S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(O)=O)Cc1ccccc1
InChI:   InChI=1/C13H19NO4S/c1-10(2)8-12(13(15)16)14-19(17,18)9-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,15,16)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=34.6052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.364 g/mol  logS: -2.72216  SlogP: 1.8717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111269  Sterimol/B1: 3.29049  Sterimol/B2: 3.42715  Sterimol/B3: 4.28906
  Sterimol/B4: 5.80554  Sterimol/L: 15.073 
 
 Surface and Volume Properties
  Accessible surface: 504.712  Positive charged surface: 296.516  Negative charged surface: 208.196  Volume: 263.625
  Hydrophobic surface: 322.933  Hydrophilic surface: 181.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02312505
NCID-ZINC01677521