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ENAMINE-ZINC03258172

 MMsINC code: MMs01334915
Type: Ionized
Formula: C18H21F2N2OS+
SMILES:   s1cccc1C([NH+]1CCCC1)C(NC(=O)c1c(F)cccc1F)C
InChI:   InChI=1/C18H20F2N2OS/c1-12(21-18(23)16-13(19)6-4-7-14(16)20)17(15-8-5-11-24-15)22-9-2-3-10-22/h4-8,11-12,17H,2-3,9-10H2,1H3,(H,21,23)/p+1/t12-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.441 g/mol  logS: -4.44863  SlogP: 2.6601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170417  Sterimol/B1: 2.23657  Sterimol/B2: 3.66446  Sterimol/B3: 6.32032
  Sterimol/B4: 6.63637  Sterimol/L: 15.4013 
 
 Surface and Volume Properties
  Accessible surface: 566.042  Positive charged surface: 338.679  Negative charged surface: 227.363  Volume: 327.5
  Hydrophobic surface: 512.396  Hydrophilic surface: 53.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01334914
ENAMINE-ZINC03258172