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NCID-ZINC01681981

 MMsINC code: MMs02315804
Type: Tautomer
Formula: C22H28F3N3S+2
SMILES:   S1c2c(N(c3c1cccc3)CC(C[NH+]1CC[NH+](CC1)C)C)cc(cc2)C(F)(F)F
InChI:   InChI=1/C22H26F3N3S/c1-16(14-27-11-9-26(2)10-12-27)15-28-18-5-3-4-6-20(18)29-21-8-7-17(13-19(21)28)22(23,24)25/h3-8,13,16H,9-12,14-15H2,1-2H3/p+2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.547 g/mol  logS: -5.09613  SlogP: 2.6689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102921  Sterimol/B1: 2.47096  Sterimol/B2: 2.87686  Sterimol/B3: 5.6758
  Sterimol/B4: 8.33984  Sterimol/L: 16.9304 
 
 Surface and Volume Properties
  Accessible surface: 633.885  Positive charged surface: 407.316  Negative charged surface: 226.569  Volume: 400.625
  Hydrophobic surface: 449.887  Hydrophilic surface: 183.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs02315803
NCID-ZINC01681981