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OTAVA-ZINC05020477

 MMsINC code: MMs02587663
Type: Neutral
Formula: C18H13ClFN2S+
SMILES:   Clc1ccc(cc1)CC=1Sc2[nH+]c(cn2C=1)-c1ccc(F)cc1
InChI:   InChI=1/C18H12ClFN2S/c19-14-5-1-12(2-6-14)9-16-10-22-11-17(21-18(22)23-16)13-3-7-15(20)8-4-13/h1-8,10-11H,9H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.833 g/mol  logS: -6.62693  SlogP: 4.90847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605806  Sterimol/B1: 2.6817  Sterimol/B2: 3.83322  Sterimol/B3: 4.87973
  Sterimol/B4: 5.17692  Sterimol/L: 18.6079 
 
 Surface and Volume Properties
  Accessible surface: 572.219  Positive charged surface: 299.212  Negative charged surface: 273.007  Volume: 305.625
  Hydrophobic surface: 503.353  Hydrophilic surface: 68.866
 
 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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Ions/Tautomers related molecules


MMs02587664
OTAVA-ZINC05020477