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NCID-ZINC01594007

 MMsINC code: MMs02248377
Type: Neutral
Formula: C13H19NO4S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(O)=O)Cc1ccccc1
InChI:   InChI=1/C13H19NO4S/c1-3-10(2)12(13(15)16)14-19(17,18)9-11-7-5-4-6-8-11/h4-8,10,12,14H,3,9H2,1-2H3,(H,15,16)/t10-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=38.6173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.364 g/mol  logS: -2.40871  SlogP: 1.8717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104413  Sterimol/B1: 2.40481  Sterimol/B2: 2.49407  Sterimol/B3: 5.1888
  Sterimol/B4: 7.6537  Sterimol/L: 14.2522 
 
 Surface and Volume Properties
  Accessible surface: 502.552  Positive charged surface: 283.023  Negative charged surface: 219.528  Volume: 266.5
  Hydrophobic surface: 320.89  Hydrophilic surface: 181.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02248378
NCID-ZINC01594007