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COMGENEX-ZINC06777689

 MMsINC code: MMs01210042
Type: Ionized
Formula: C20H28F2N3O2S+
SMILES:   S1CC(=O)N(C(CC(C)C)C(=O)N2CC[NH+](CC2)C)C1c1ccc(F)cc1F
InChI:   InChI=1/C20H27F2N3O2S/c1-13(2)10-17(19(27)24-8-6-23(3)7-9-24)25-18(26)12-28-20(25)15-5-4-14(21)11-16(15)22/h4-5,11,13,17,20H,6-10,12H2,1-3H3/p+1/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.525 g/mol  logS: -4.68477  SlogP: 1.4059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243731  Sterimol/B1: 2.64977  Sterimol/B2: 3.81964  Sterimol/B3: 6.24598
  Sterimol/B4: 10.1021  Sterimol/L: 14.6648 
 
 Surface and Volume Properties
  Accessible surface: 625.803  Positive charged surface: 419.727  Negative charged surface: 206.076  Volume: 386.625
  Hydrophobic surface: 462.957  Hydrophilic surface: 162.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01210041
COMGENEX-ZINC06777689