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IBS-ZINC02403014

 MMsINC code: MMs01852578
Type: Tautomer
Formula: C25H27N7S
SMILES:   S=C(Nc1ccc(cc1)C)N(CCc1c2c([nH]c1)cccc2)C(Nc1nc(cc(n1)C)C)=N
InChI:   InChI=1/C25H27N7S/c1-16-8-10-20(11-9-16)30-25(33)32(23(26)31-24-28-17(2)14-18(3)29-24)13-12-19-15-27-22-7-5-4-6-21(19)22/h4-11,14-15,27H,12-13H2,1-3H3,(H,30,33)(H2,26,28,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.606 g/mol  logS: -7.53488  SlogP: 5.1715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225701  Sterimol/B1: 2.16921  Sterimol/B2: 4.19998  Sterimol/B3: 6.37266
  Sterimol/B4: 12.071  Sterimol/L: 16.7053 
 
 Surface and Volume Properties
  Accessible surface: 740.498  Positive charged surface: 451.352  Negative charged surface: 285.145  Volume: 444.375
  Hydrophobic surface: 584.847  Hydrophilic surface: 155.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01852577
IBS-ZINC02403014