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ACROSORGANICS-ZINC01081486

 MMsINC code: MMs00008620
Type: Tautomer
Formula: C7H4ClFN2S
SMILES:   Clc1cc2[nH]c(S)nc2cc1F
InChI:   InChI=1/C7H4ClFN2S/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H,(H2,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.64 g/mol  logS: -4.45357  SlogP: 2.6441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159294  Sterimol/B1: 2.30104  Sterimol/B2: 2.55948  Sterimol/B3: 2.56504
  Sterimol/B4: 5.34939  Sterimol/L: 11.9086 
 
 Surface and Volume Properties
  Accessible surface: 353.493  Positive charged surface: 131.543  Negative charged surface: 221.95  Volume: 154.375
  Hydrophobic surface: 232.086  Hydrophilic surface: 121.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00008619
ACROSORGANICS-ZINC01081486