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CHEMBLOCK-ZINC01080615

 MMsINC code: MMs00515344
Type: Neutral
Formula: C19H15ClN4OS
SMILES:   Clc1c(c2c(sc(C(=O)Nc3c4ncccc4ccc3)c2N)nc1C)C
InChI:   InChI=1/C19H15ClN4OS/c1-9-13-15(21)17(26-19(13)23-10(2)14(9)20)18(25)24-12-7-3-5-11-6-4-8-22-16(11)12/h3-8H,21H2,1-2H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.875 g/mol  logS: -6.03215  SlogP: 4.94924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116424  Sterimol/B1: 2.1191  Sterimol/B2: 2.58969  Sterimol/B3: 3.17498
  Sterimol/B4: 7.31286  Sterimol/L: 17.9884 
 
 Surface and Volume Properties
  Accessible surface: 602.392  Positive charged surface: 327.092  Negative charged surface: 264.659  Volume: 333.75
  Hydrophobic surface: 500.057  Hydrophilic surface: 102.335
 
 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: no related molecules available.