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PUBCHEM-ZINC04239196

 MMsINC code: MMs03106703
Type: Neutral
Formula: C19H16ClN5OS
SMILES:   Clc1ccc(cc1)C1=Nc2c(nc(nc2)NCC)N(Cc2sccc2)C1=O
InChI:   InChI=1/C19H16ClN5OS/c1-2-21-19-22-10-15-17(24-19)25(11-14-4-3-9-27-14)18(26)16(23-15)12-5-7-13(20)8-6-12/h3-10H,2,11H2,1H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.89 g/mol  logS: -6.10175  SlogP: 4.5573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709128  Sterimol/B1: 3.48633  Sterimol/B2: 3.53308  Sterimol/B3: 3.919
  Sterimol/B4: 8.27076  Sterimol/L: 18.6613 
 
 Surface and Volume Properties
  Accessible surface: 644.649  Positive charged surface: 376.797  Negative charged surface: 267.852  Volume: 352.375
  Hydrophobic surface: 536.852  Hydrophilic surface: 107.797
 
 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.