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PUBCHEM-ZINC03686097

 MMsINC code: MMs03041457
Type: Ionized
Formula: C15H17FN3S+
SMILES:   s1ccnc1-c1[nH]c2c(cc(F)cc2)c1CCCC[NH3+]
InChI:   InChI=1/C15H16FN3S/c16-10-4-5-13-12(9-10)11(3-1-2-6-17)14(19-13)15-18-7-8-20-15/h4-5,7-9,19H,1-3,6,17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.386 g/mol  logS: -3.59939  SlogP: 2.99507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609188  Sterimol/B1: 2.71617  Sterimol/B2: 3.60622  Sterimol/B3: 3.62858
  Sterimol/B4: 9.04178  Sterimol/L: 14.1679 
 
 Surface and Volume Properties
  Accessible surface: 527.399  Positive charged surface: 347.983  Negative charged surface: 174.706  Volume: 276.125
  Hydrophobic surface: 412.171  Hydrophilic surface: 115.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03041456
PUBCHEM-ZINC03686097