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CHEMBLOCK-ZINC00116288

 MMsINC code: MMs00499889
Type: Neutral
Formula: C14H12ClNO3S
SMILES:   Clc1ccc(cc1)C(NC(=O)c1sccc1)CC(O)=O
InChI:   InChI=1/C14H12ClNO3S/c15-10-5-3-9(4-6-10)11(8-13(17)18)16-14(19)12-2-1-7-20-12/h1-7,11H,8H2,(H,16,19)(H,17,18)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=25.3151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.773 g/mol  logS: -3.71763  SlogP: 3.4428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157015  Sterimol/B1: 3.32638  Sterimol/B2: 3.98368  Sterimol/B3: 4.59772
  Sterimol/B4: 7.92239  Sterimol/L: 13.4784 
 
 Surface and Volume Properties
  Accessible surface: 520.708  Positive charged surface: 224.079  Negative charged surface: 296.628  Volume: 265.75
  Hydrophobic surface: 400.746  Hydrophilic surface: 119.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00499890
CHEMBLOCK-ZINC00116288