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ASINEX-ZINC04149631

 MMsINC code: MMs00310876
Type: Neutral
Formula: C21H15ClN3S+
SMILES:   Clc1ccc(cc1)Cn1c2c([nH+]c1/C(=C\c1sccc1)/C#N)cccc2
InChI:   InChI=1/C21H14ClN3S/c22-17-9-7-15(8-10-17)14-25-20-6-2-1-5-19(20)24-21(25)16(13-23)12-18-4-3-11-26-18/h1-12H,14H2/p+1/b16-12+

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Potential Energy
Epot(MMFF94)=50.4372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.891 g/mol  logS: -6.44912  SlogP: 5.54918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141428  Sterimol/B1: 3.10419  Sterimol/B2: 3.35199  Sterimol/B3: 5.65891
  Sterimol/B4: 7.09582  Sterimol/L: 15.3397 
 
 Surface and Volume Properties
  Accessible surface: 578.265  Positive charged surface: 278.248  Negative charged surface: 300.017  Volume: 351.875
  Hydrophobic surface: 488.034  Hydrophilic surface: 90.231
 
 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


MMs00310877
ASINEX-ZINC04149631