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PEAKDALE-ZINC01506507

 MMsINC code: MMs02613998
Type: Neutral
Formula: C24H24N6O2S
SMILES:   S(=O)(=O)(N1Cc2c(nc(nc2N2CCCCC2)-c2ncccc2)CC1)c1cc(ccc1)C#N
InChI:   InChI=1/C24H24N6O2S/c25-16-18-7-6-8-19(15-18)33(31,32)30-14-10-21-20(17-30)24(29-12-4-1-5-13-29)28-23(27-21)22-9-2-3-11-26-22/h2-3,6-9,11,15H,1,4-5,10,12-14,17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.562 g/mol  logS: -5.04606  SlogP: 3.41395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285194  Sterimol/B1: 2.55989  Sterimol/B2: 5.60601  Sterimol/B3: 6.09812
  Sterimol/B4: 11.5455  Sterimol/L: 14.6074 
 
 Surface and Volume Properties
  Accessible surface: 711.49  Positive charged surface: 459.916  Negative charged surface: 251.574  Volume: 425.625
  Hydrophobic surface: 535.497  Hydrophilic surface: 175.993
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.