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OTAVA-ZINC05020443

 MMsINC code: MMs02587641
Type: Neutral
Formula: C18H13ClFN2S+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2SC(=Cn2c1)Cc1ccc(F)cc1
InChI:   InChI=1/C18H12ClFN2S/c19-14-5-3-13(4-6-14)17-11-22-10-16(23-18(22)21-17)9-12-1-7-15(20)8-2-12/h1-8,10-11H,9H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5589 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: 0.0584355  Sterimol/B1: 2.72635  Sterimol/B2: 3.80222  Sterimol/B3: 4.10704
  Sterimol/B4: 5.22069  Sterimol/L: 18.6984 
 
 Surface and Volume Properties
  Accessible surface: 570.33  Positive charged surface: 299.039  Negative charged surface: 271.291  Volume: 305
  Hydrophobic surface: 501.231  Hydrophilic surface: 69.099
 
 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


MMs02587642
OTAVA-ZINC05020443