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ENAMINE-ZINC03258175

 MMsINC code: MMs01334918
Type: Neutral
Formula: C18H20F2N2OS
SMILES:   s1cccc1C(N1CCCC1)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)/t12-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.433 g/mol  logS: -4.47302  SlogP: 4.0772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126446  Sterimol/B1: 2.08304  Sterimol/B2: 3.61493  Sterimol/B3: 6.02023
  Sterimol/B4: 6.8848  Sterimol/L: 15.6097 
 
 Surface and Volume Properties
  Accessible surface: 572.524  Positive charged surface: 319.871  Negative charged surface: 252.653  Volume: 323.75
  Hydrophobic surface: 529.827  Hydrophilic surface: 42.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01334919
ENAMINE-ZINC03258175