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PEAKDALE-ZINC01506658

 MMsINC code: MMs02614010
Type: Neutral
Formula: C25H26N6O2S
SMILES:   S(=O)(=O)(N1Cc2c(nc(nc2N2CCCCCC2)-c2ncccc2)CC1)c1cc(ccc1)C#N
InChI:   InChI=1/C25H26N6O2S/c26-17-19-8-7-9-20(16-19)34(32,33)31-15-11-22-21(18-31)25(30-13-5-1-2-6-14-30)29-24(28-22)23-10-3-4-12-27-23/h3-4,7-10,12,16H,1-2,5-6,11,13-15,18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.589 g/mol  logS: -5.24783  SlogP: 3.80405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308656  Sterimol/B1: 2.55193  Sterimol/B2: 5.51723  Sterimol/B3: 6.24872
  Sterimol/B4: 11.7123  Sterimol/L: 14.6904 
 
 Surface and Volume Properties
  Accessible surface: 722.802  Positive charged surface: 462.456  Negative charged surface: 260.346  Volume: 438.375
  Hydrophobic surface: 555  Hydrophilic surface: 167.802
 
 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.