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ASINEX-ZINC04516917

 MMsINC code: MMs00347371
Type: Neutral
Formula: C16H12ClN5OS
SMILES:   Clc1ccc(cc1)-c1nn(cc1C(=O)Nc1sccn1)CCC#N
InChI:   InChI=1/C16H12ClN5OS/c17-12-4-2-11(3-5-12)14-13(10-22(21-14)8-1-6-18)15(23)20-16-19-7-9-24-16/h2-5,7,9-10H,1,8H2,(H,19,20,23)

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Potential Energy
Epot(MMFF94)=56.1116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.825 g/mol  logS: -4.54505  SlogP: 4.09238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396325  Sterimol/B1: 2.14549  Sterimol/B2: 3.87483  Sterimol/B3: 5.28827
  Sterimol/B4: 8.17643  Sterimol/L: 16.8133 
 
 Surface and Volume Properties
  Accessible surface: 596.092  Positive charged surface: 312.787  Negative charged surface: 283.304  Volume: 310.5
  Hydrophobic surface: 428.332  Hydrophilic surface: 167.76
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.