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COMGENEX-ZINC06833172

 MMsINC code: MMs01212442
Type: Neutral
Formula: C19H28FN3O2S
SMILES:   S1CC(=O)N(C(CC(C)C)C(=O)NCCN(C)C)C1c1cc(F)ccc1
InChI:   InChI=1/C19H28FN3O2S/c1-13(2)10-16(18(25)21-8-9-22(3)4)23-17(24)12-26-19(23)14-6-5-7-15(20)11-14/h5-7,11,13,16,19H,8-10,12H2,1-4H3,(H,21,25)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.516 g/mol  logS: -4.37133  SlogP: 2.5877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18171  Sterimol/B1: 2.1623  Sterimol/B2: 2.2729  Sterimol/B3: 7.44426
  Sterimol/B4: 10.362  Sterimol/L: 14.7695 
 
 Surface and Volume Properties
  Accessible surface: 627.245  Positive charged surface: 437.076  Negative charged surface: 190.168  Volume: 367.25
  Hydrophobic surface: 513.622  Hydrophilic surface: 113.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01212443
COMGENEX-ZINC06833172