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ENAMINE-ZINC03258177

 MMsINC code: MMs01334923
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)=30.3676 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: 0.260795  Sterimol/B1: 2.32842  Sterimol/B2: 3.84138  Sterimol/B3: 7.09892
  Sterimol/B4: 7.31348  Sterimol/L: 13.9845 
 
 Surface and Volume Properties
  Accessible surface: 562.533  Positive charged surface: 349.214  Negative charged surface: 213.32  Volume: 325.25
  Hydrophobic surface: 525.436  Hydrophilic surface: 37.097
 
 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:


MMs01334922
ENAMINE-ZINC03258177