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ENAMINE-ZINC03305101

 MMsINC code: MMs01360649
Type: Neutral
Formula: C14H12ClF3N4OS
SMILES:   Clc1cc(cnc1NNC(=S)Nc1ccc(OC)cc1)C(F)(F)F
InChI:   InChI=1/C14H12ClF3N4OS/c1-23-10-4-2-9(3-5-10)20-13(24)22-21-12-11(15)6-8(7-19-12)14(16,17)18/h2-7H,1H3,(H,19,21)(H2,20,22,24)

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Potential Energy
Epot(MMFF94)=119.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.79 g/mol  logS: -4.87875  SlogP: 4.3874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153159  Sterimol/B1: 3.01028  Sterimol/B2: 3.02352  Sterimol/B3: 4.00549
  Sterimol/B4: 5.66277  Sterimol/L: 19.1185 
 
 Surface and Volume Properties
  Accessible surface: 581.285  Positive charged surface: 267.788  Negative charged surface: 313.497  Volume: 297.625
  Hydrophobic surface: 352.844  Hydrophilic surface: 228.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.