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CHEMBRIDGE-ZINC00472805

 MMsINC code: MMs00627720
Type: Tautomer
Formula: C11H16FN3S
SMILES:   S=C(Nc1cc(F)ccc1)NCCN(C)C
InChI:   InChI=1/C11H16FN3S/c1-15(2)7-6-13-11(16)14-10-5-3-4-9(12)8-10/h3-5,8H,6-7H2,1-2H3,(H2,13,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -2.8377  SlogP: 1.6737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234343  Sterimol/B1: 2.84776  Sterimol/B2: 3.01796  Sterimol/B3: 3.08458
  Sterimol/B4: 4.69002  Sterimol/L: 15.8025 
 
 Surface and Volume Properties
  Accessible surface: 477.969  Positive charged surface: 329.614  Negative charged surface: 148.355  Volume: 230
  Hydrophobic surface: 383.349  Hydrophilic surface: 94.62
 
 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:


MMs00627719
CHEMBRIDGE-ZINC00472805