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ENAMINE-ZINC03300761

 MMsINC code: MMs01358423
Type: Neutral
Formula: C9H7ClF3NO4S
SMILES:   Clc1ccc(cc1S(=O)(=O)NCC(O)=O)C(F)(F)F
InChI:   InChI=1/C9H7ClF3NO4S/c10-6-2-1-5(9(11,12)13)3-7(6)19(17,18)14-4-8(15)16/h1-3,14H,4H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=53.7692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.671 g/mol  logS: -3.00954  SlogP: 2.0332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935191  Sterimol/B1: 3.05397  Sterimol/B2: 3.30793  Sterimol/B3: 4.23086
  Sterimol/B4: 5.95107  Sterimol/L: 13.3684 
 
 Surface and Volume Properties
  Accessible surface: 437.282  Positive charged surface: 139.122  Negative charged surface: 298.161  Volume: 212.875
  Hydrophobic surface: 148.297  Hydrophilic surface: 288.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01358424
ENAMINE-ZINC03300761