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NCID-ZINC04809245

 MMsINC code: MMs02409293
Type: Neutral
Formula: C22H20N10O2S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(N=Nc2cc(N=Nc3ccccc3)c(nc2N)N)cc
1
InChI:   InChI=1/C22H20N10O2S/c1-14-11-12-25-22(26-14)32-35(33,34)17-9-7-16(8-10-17)29-31-19-13-18(20(23)27-21(19)24)30-28-15-5-3-2-4-6-15/h2-13H,1H3,(H4,23,24,27)(H,25,26,32)/b30-28+,31-29+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.536 g/mol  logS: -5.45645  SlogP: 4.97602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783933  Sterimol/B1: 2.07822  Sterimol/B2: 5.66674  Sterimol/B3: 6.83771
  Sterimol/B4: 8.17724  Sterimol/L: 20.664 
 
 Surface and Volume Properties
  Accessible surface: 791.638  Positive charged surface: 466.088  Negative charged surface: 325.55  Volume: 429.75
  Hydrophobic surface: 536.714  Hydrophilic surface: 254.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  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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Ions/Tautomers related molecules: no related molecules available.