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ASINEX-ZINC04938538

 MMsINC code: MMs00406359
Type: Neutral
Formula: C14H12ClN5OS
SMILES:   Clc1cc(-n2nnc(C(=O)Nc3sccn3)c2C)ccc1C
InChI:   InChI=1/C14H12ClN5OS/c1-8-3-4-10(7-11(8)15)20-9(2)12(18-19-20)13(21)17-14-16-5-6-22-14/h3-7H,1-2H3,(H,16,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.803 g/mol  logS: -3.86148  SlogP: 3.24634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126116  Sterimol/B1: 2.45637  Sterimol/B2: 3.05837  Sterimol/B3: 4.27359
  Sterimol/B4: 4.27651  Sterimol/L: 18.1005 
 
 Surface and Volume Properties
  Accessible surface: 544.953  Positive charged surface: 257.609  Negative charged surface: 287.344  Volume: 283.625
  Hydrophobic surface: 424.811  Hydrophilic surface: 120.142
 
 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.