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PEAKDALE-ZINC01505951

 MMsINC code: MMs02613931
Type: Neutral
Formula: C23H22N6O2S
SMILES:   S(=O)(=O)(N1Cc2c(nc(nc2N2CCCC2)-c2cccnc2)CC1)c1cc(ccc1)C#N
InChI:   InChI=1/C23H22N6O2S/c24-14-17-5-3-7-19(13-17)32(30,31)29-12-8-21-20(16-29)23(28-10-1-2-11-28)27-22(26-21)18-6-4-9-25-15-18/h3-7,9,13,15H,1-2,8,10-12,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.535 g/mol  logS: -4.87549  SlogP: 3.02385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048267  Sterimol/B1: 2.60726  Sterimol/B2: 3.70303  Sterimol/B3: 4.81866
  Sterimol/B4: 7.79113  Sterimol/L: 18.97 
 
 Surface and Volume Properties
  Accessible surface: 705.998  Positive charged surface: 453.17  Negative charged surface: 247.141  Volume: 407.875
  Hydrophobic surface: 526.545  Hydrophilic surface: 179.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.