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IFLAB-ZINC01470168

 MMsINC code: MMs01984708
Type: Neutral
Formula: C14H11Cl3FN3OS
SMILES:   ClC(Cl)(Cl)C(Sc1ncnc(c1)C)NC(=O)c1ccc(F)cc1
InChI:   InChI=1/C14H11Cl3FN3OS/c1-8-6-11(20-7-19-8)23-13(14(15,16)17)21-12(22)9-2-4-10(18)5-3-9/h2-7,13H,1H3,(H,21,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=54.6808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.685 g/mol  logS: -6.45773  SlogP: 4.56242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961915  Sterimol/B1: 2.52984  Sterimol/B2: 2.97736  Sterimol/B3: 4.81675
  Sterimol/B4: 7.82367  Sterimol/L: 15.6112 
 
 Surface and Volume Properties
  Accessible surface: 579.893  Positive charged surface: 230.078  Negative charged surface: 349.814  Volume: 309.125
  Hydrophobic surface: 337.181  Hydrophilic surface: 242.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.