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CHEMDIV-ZINC06737171

 MMsINC code: MMs01005359
Type: Neutral
Formula: C19H19ClN4OS
SMILES:   Clc1ccc(NC(=O)c2sc3nc4CCN(Cc4cc3c2N)CC)cc1
InChI:   InChI=1/C19H19ClN4OS/c1-2-24-8-7-15-11(10-24)9-14-16(21)17(26-19(14)23-15)18(25)22-13-5-3-12(20)4-6-13/h3-6,9H,2,7-8,10,21H2,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.907 g/mol  logS: -5.5052  SlogP: 4.42857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188291  Sterimol/B1: 2.48866  Sterimol/B2: 2.59456  Sterimol/B3: 4.25293
  Sterimol/B4: 6.07969  Sterimol/L: 21.1304 
 
 Surface and Volume Properties
  Accessible surface: 624.958  Positive charged surface: 360.912  Negative charged surface: 258.484  Volume: 346.375
  Hydrophobic surface: 500.572  Hydrophilic surface: 124.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01005360
CHEMDIV-ZINC06737171