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NIH-ZINC00538503

 MMsINC code: MMs02521922
Type: Tautomer
Formula: C21H26F3N3S+2
SMILES:   S1c2c(N(c3c1cccc3)CCC[NH+]1CC[NH+](CC1)C)cc(cc2)C(F)(F)F
InChI:   InChI=1/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.52 g/mol  logS: -4.89436  SlogP: 2.4229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902918  Sterimol/B1: 2.10887  Sterimol/B2: 4.98533  Sterimol/B3: 6.43908
  Sterimol/B4: 7.12747  Sterimol/L: 16.2074 
 
 Surface and Volume Properties
  Accessible surface: 652.721  Positive charged surface: 418.875  Negative charged surface: 233.846  Volume: 383.625
  Hydrophobic surface: 449.366  Hydrophilic surface: 203.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs02521921
NIH-ZINC00538503