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PEAKDALE-ZINC01506397

 MMsINC code: MMs02613986
Type: Neutral
Formula: C23H22N6O2S
SMILES:   S(=O)(=O)(N1Cc2c(nc(nc2N2CCCC2)-c2ncccc2)CC1)c1cc(ccc1)C#N
InChI:   InChI=1/C23H22N6O2S/c24-15-17-6-5-7-18(14-17)32(30,31)29-13-9-20-19(16-29)23(28-11-3-4-12-28)27-22(26-20)21-8-1-2-10-25-21/h1-2,5-8,10,14H,3-4,9,11-13,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.535 g/mol  logS: -4.84429  SlogP: 3.02385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268994  Sterimol/B1: 2.56057  Sterimol/B2: 5.60819  Sterimol/B3: 6.06622
  Sterimol/B4: 10.2868  Sterimol/L: 14.7323 
 
 Surface and Volume Properties
  Accessible surface: 696.172  Positive charged surface: 447.509  Negative charged surface: 248.663  Volume: 409.875
  Hydrophobic surface: 518.714  Hydrophilic surface: 177.458
 
 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.