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IBS-ZINC05206239

 MMsINC code: MMs01929949
Type: Neutral
Formula: C20H19N7OS
SMILES:   S(CC(=O)Nc1ccc(cc1)C)c1nnc(n1N)-c1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C20H19N7OS/c1-13-7-9-15(10-8-13)22-18(28)12-29-20-26-25-19(27(20)21)17-11-16(23-24-17)14-5-3-2-4-6-14/h2-11H,12,21H2,1H3,(H,22,28)(H,23,24)

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Potential Energy
Epot(MMFF94)=106.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.486 g/mol  logS: -7.54248  SlogP: 3.08822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0081393  Sterimol/B1: 2.64036  Sterimol/B2: 3.24549  Sterimol/B3: 4.49571
  Sterimol/B4: 4.78853  Sterimol/L: 24.6698 
 
 Surface and Volume Properties
  Accessible surface: 704.482  Positive charged surface: 384.858  Negative charged surface: 319.624  Volume: 372.625
  Hydrophobic surface: 486.11  Hydrophilic surface: 218.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.