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ASINEX-ZINC04455776

 MMsINC code: MMs00338629
Type: Neutral
Formula: C21H14Cl2N3S+
SMILES:   Clc1cc(Cl)ccc1Cn1c2c([nH+]c1/C(=C\c1sccc1)/C#N)cccc2
InChI:   InChI=1/C21H13Cl2N3S/c22-16-8-7-14(18(23)11-16)13-26-20-6-2-1-5-19(20)25-21(26)15(12-24)10-17-4-3-9-27-17/h1-11H,13H2/p+1/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.336 g/mol  logS: -7.18341  SlogP: 6.20258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153647  Sterimol/B1: 2.52153  Sterimol/B2: 3.24318  Sterimol/B3: 5.74275
  Sterimol/B4: 10.5031  Sterimol/L: 15.2147 
 
 Surface and Volume Properties
  Accessible surface: 637.683  Positive charged surface: 249.166  Negative charged surface: 388.517  Volume: 363.25
  Hydrophobic surface: 544.965  Hydrophilic surface: 92.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00338630
ASINEX-ZINC04455776