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CHEMBLOCK-ZINC00099175

 MMsINC code: MMs00497474
Type: Neutral
Formula: C18H14ClN2S+
SMILES:   Clc1ccc(cc1)Cn1c2c([nH+]c1-c1sccc1)cccc2
InChI:   InChI=1/C18H13ClN2S/c19-14-9-7-13(8-10-14)12-21-16-5-2-1-4-15(16)20-18(21)17-6-3-11-22-17/h1-11H,12H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.843 g/mol  logS: -6.4846  SlogP: 5.152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165566  Sterimol/B1: 3.47688  Sterimol/B2: 4.33745  Sterimol/B3: 5.13103
  Sterimol/B4: 5.29599  Sterimol/L: 13.6534 
 
 Surface and Volume Properties
  Accessible surface: 527.66  Positive charged surface: 264.78  Negative charged surface: 262.88  Volume: 305.875
  Hydrophobic surface: 484.584  Hydrophilic surface: 43.076
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00497475
CHEMBLOCK-ZINC00099175