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IBS-ZINC01270681

 MMsINC code: MMs01765342
Type: Neutral
Formula: C22H25N7O2S
SMILES:   S(CCn1c2c(nc1N(Cc1ccccc1)C)N(C)C(=O)NC2=O)c1nc(cc(n1)C)C
InChI:   InChI=1/C22H25N7O2S/c1-14-12-15(2)24-20(23-14)32-11-10-29-17-18(28(4)22(31)26-19(17)30)25-21(29)27(3)13-16-8-6-5-7-9-16/h5-9,12H,10-11,13H2,1-4H3,(H,26,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.555 g/mol  logS: -6.03849  SlogP: 3.55104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137099  Sterimol/B1: 2.13354  Sterimol/B2: 5.46737  Sterimol/B3: 7.03404
  Sterimol/B4: 9.73003  Sterimol/L: 16.8391 
 
 Surface and Volume Properties
  Accessible surface: 743.26  Positive charged surface: 490.926  Negative charged surface: 252.334  Volume: 422.625
  Hydrophobic surface: 553.226  Hydrophilic surface: 190.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.