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PEAKDALE-ZINC01495759

 MMsINC code: MMs02609610
Type: Neutral
Formula: C20H26N4O2S
SMILES:   S(=O)(=O)(CCN1Cc2c(nc(nc2N2CCCC2)C)CC1)c1ccccc1
InChI:   InChI=1/C20H26N4O2S/c1-16-21-19-9-12-23(13-14-27(25,26)17-7-3-2-4-8-17)15-18(19)20(22-16)24-10-5-6-11-24/h2-4,7-8H,5-6,9-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.52 g/mol  logS: -3.21435  SlogP: 2.48359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520712  Sterimol/B1: 2.32476  Sterimol/B2: 3.63598  Sterimol/B3: 4.03443
  Sterimol/B4: 8.85911  Sterimol/L: 18.2615 
 
 Surface and Volume Properties
  Accessible surface: 663.1  Positive charged surface: 447.307  Negative charged surface: 215.793  Volume: 366.5
  Hydrophobic surface: 561.885  Hydrophilic surface: 101.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs02609611
PEAKDALE-ZINC01495759