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COMGENEX-ZINC06687983

 MMsINC code: MMs01182650
Type: Neutral
Formula: C15H21FN2OS
SMILES:   S1C(C)C(=O)N(CCNC(C)C)C1c1ccc(F)cc1
InChI:   InChI=1/C15H21FN2OS/c1-10(2)17-8-9-18-14(19)11(3)20-15(18)12-4-6-13(16)7-5-12/h4-7,10-11,15,17H,8-9H2,1-3H3/t11-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.41 g/mol  logS: -3.49002  SlogP: 2.8817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173301  Sterimol/B1: 2.2647  Sterimol/B2: 3.12342  Sterimol/B3: 4.51798
  Sterimol/B4: 10.37  Sterimol/L: 12.9299 
 
 Surface and Volume Properties
  Accessible surface: 543.396  Positive charged surface: 324.215  Negative charged surface: 219.18  Volume: 288.75
  Hydrophobic surface: 401.604  Hydrophilic surface: 141.792
 
 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


MMs01182651
COMGENEX-ZINC06687983