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CHEMBRIDGE-ZINC01111351

 MMsINC code: MMs00661898
Type: Neutral
Formula: C18H10ClN5S
SMILES:   Clc1ccc(cc1)-c1nc(ncc1C#N)Nc1sc2c(n1)cccc2
InChI:   InChI=1/C18H10ClN5S/c19-13-7-5-11(6-8-13)16-12(9-20)10-21-17(23-16)24-18-22-14-3-1-2-4-15(14)25-18/h1-8,10H,(H,21,22,23,24)

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Potential Energy
Epot(MMFF94)=58.4686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.832 g/mol  logS: -7.27705  SlogP: 5.02198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00836439  Sterimol/B1: 2.60309  Sterimol/B2: 2.76887  Sterimol/B3: 3.49375
  Sterimol/B4: 6.14033  Sterimol/L: 19.4188 
 
 Surface and Volume Properties
  Accessible surface: 591.333  Positive charged surface: 288.822  Negative charged surface: 298.401  Volume: 314
  Hydrophobic surface: 442.069  Hydrophilic surface: 149.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: no related molecules available.