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IBS-ZINC05207953

 MMsINC code: MMs01930809
Type: Neutral
Formula: C19H18N8OS
SMILES:   S(CC(=O)Nc1nc(ccc1)C)c1nnc(n1N)-c1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C19H18N8OS/c1-12-6-5-9-16(21-12)22-17(28)11-29-19-26-25-18(27(19)20)15-10-14(23-24-15)13-7-3-2-4-8-13/h2-10H,11,20H2,1H3,(H,23,24)(H,21,22,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.474 g/mol  logS: -6.43507  SlogP: 2.48322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00362803  Sterimol/B1: 2.09822  Sterimol/B2: 2.6505  Sterimol/B3: 3.07004
  Sterimol/B4: 6.49398  Sterimol/L: 23.7073 
 
 Surface and Volume Properties
  Accessible surface: 694.43  Positive charged surface: 392.01  Negative charged surface: 302.42  Volume: 371
  Hydrophobic surface: 461.153  Hydrophilic surface: 233.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.