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PEAKDALE-ZINC01505553

 MMsINC code: MMs02613890
Type: Neutral
Formula: C23H22N6O2S
SMILES:   S(=O)(=O)(N1Cc2c(nc(nc2N2CCCC2)-c2ccncc2)CC1)c1cc(ccc1)C#N
InChI:   InChI=1/C23H22N6O2S/c24-15-17-4-3-5-19(14-17)32(30,31)29-13-8-21-20(16-29)23(28-11-1-2-12-28)27-22(26-21)18-6-9-25-10-7-18/h3-7,9-10,14H,1-2,8,11-13,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4601 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: 0.0487832  Sterimol/B1: 2.60197  Sterimol/B2: 4.07295  Sterimol/B3: 4.82168
  Sterimol/B4: 7.55963  Sterimol/L: 18.2438 
 
 Surface and Volume Properties
  Accessible surface: 705.553  Positive charged surface: 458.917  Negative charged surface: 240.949  Volume: 408.125
  Hydrophobic surface: 527.099  Hydrophilic surface: 178.454
 
 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.