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CHEMBLOCK-ZINC00037312

 MMsINC code: MMs00487855
Type: Neutral
Formula: C13H17NO4S
SMILES:   S(=O)(=O)(N1CCCC1C(OCC)=O)c1ccccc1
InChI:   InChI=1/C13H17NO4S/c1-2-18-13(15)12-9-6-10-14(12)19(16,17)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=56.1461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -2.5862  SlogP: 1.4028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152583  Sterimol/B1: 2.90478  Sterimol/B2: 3.1051  Sterimol/B3: 4.65152
  Sterimol/B4: 7.88687  Sterimol/L: 12.1776 
 
 Surface and Volume Properties
  Accessible surface: 483.918  Positive charged surface: 311.95  Negative charged surface: 171.969  Volume: 256.75
  Hydrophobic surface: 393.924  Hydrophilic surface: 89.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.