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CHEMBLOCK-ZINC01431440

 MMsINC code: MMs00523942
Type: Neutral
Formula: C19H19N5O2S
SMILES:   S(Cc1nc(nc(n1)N)Nc1ccc(cc1)C)c1ccccc1C(OC)=O
InChI:   InChI=1/C19H19N5O2S/c1-12-7-9-13(10-8-12)21-19-23-16(22-18(20)24-19)11-27-15-6-4-3-5-14(15)17(25)26-2/h3-10H,11H2,1-2H3,(H3,20,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.46 g/mol  logS: -6.47165  SlogP: 3.85112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625824  Sterimol/B1: 3.48737  Sterimol/B2: 4.9429  Sterimol/B3: 5.14093
  Sterimol/B4: 5.69241  Sterimol/L: 19.488 
 
 Surface and Volume Properties
  Accessible surface: 667.224  Positive charged surface: 444.22  Negative charged surface: 223.004  Volume: 351.875
  Hydrophobic surface: 469.854  Hydrophilic surface: 197.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.