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PUBCHEM-ZINC00574021

 MMsINC code: MMs02707626
Type: Neutral
Formula: C13H10ClF3N2OS
SMILES:   Clc1ccc(cc1Nc1sc(C(=O)C)c(n1)C)C(F)(F)F
InChI:   InChI=1/C13H10ClF3N2OS/c1-6-11(7(2)20)21-12(18-6)19-10-5-8(13(15,16)17)3-4-9(10)14/h3-5H,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=79.5408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.749 g/mol  logS: -5.04599  SlogP: 5.38142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211554  Sterimol/B1: 2.10615  Sterimol/B2: 2.54679  Sterimol/B3: 3.02103
  Sterimol/B4: 8.00668  Sterimol/L: 14.1445 
 
 Surface and Volume Properties
  Accessible surface: 497.682  Positive charged surface: 184.055  Negative charged surface: 313.626  Volume: 259.625
  Hydrophobic surface: 345.067  Hydrophilic surface: 152.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.