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CHEMDIV-ZINC01458124

 MMsINC code: MMs00866149
Type: Neutral
Formula: C12H15NO4S
SMILES:   S(=O)(=O)(N1CCCCC1C(O)=O)c1ccccc1
InChI:   InChI=1/C12H15NO4S/c14-12(15)11-8-4-5-9-13(11)18(16,17)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2,(H,14,15)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=54.2444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.321 g/mol  logS: -2.04843  SlogP: 1.3144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259395  Sterimol/B1: 2.80063  Sterimol/B2: 3.60441  Sterimol/B3: 5.54594
  Sterimol/B4: 6.2116  Sterimol/L: 11.2514 
 
 Surface and Volume Properties
  Accessible surface: 431.483  Positive charged surface: 265.453  Negative charged surface: 166.03  Volume: 233.75
  Hydrophobic surface: 318.906  Hydrophilic surface: 112.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00866150
CHEMDIV-ZINC01458124