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ENAMINE-ZINC00265771

 MMsINC code: MMs01227880
Type: Neutral
Formula: C13H16ClNO4S
SMILES:   Clc1cc(C)c(S(=O)(=O)N2CCCC2C(O)=O)cc1C
InChI:   InChI=1/C13H16ClNO4S/c1-8-7-12(9(2)6-10(8)14)20(18,19)15-5-3-4-11(15)13(16)17/h6-7,11H,3-5H2,1-2H3,(H,16,17)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=66.5104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.793 g/mol  logS: -2.90189  SlogP: 2.19454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146876  Sterimol/B1: 3.7352  Sterimol/B2: 3.94066  Sterimol/B3: 4.11065
  Sterimol/B4: 6.35012  Sterimol/L: 12.7455 
 
 Surface and Volume Properties
  Accessible surface: 480.778  Positive charged surface: 264.19  Negative charged surface: 216.588  Volume: 264.75
  Hydrophobic surface: 362.781  Hydrophilic surface: 117.997
 
 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


MMs01227881
ENAMINE-ZINC00265771