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CHEMDIV-ZINC04110546

 MMsINC code: MMs00926906
Type: Neutral
Formula: C21H26N4O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ncccc1)c1cc2CCCN(c2cc1)C(=O)CC
InChI:   InChI=1/C21H26N4O3S/c1-2-21(26)25-11-5-6-17-16-18(8-9-19(17)25)29(27,28)24-14-12-23(13-15-24)20-7-3-4-10-22-20/h3-4,7-10,16H,2,5-6,11-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.53 g/mol  logS: -2.91302  SlogP: 2.28167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531415  Sterimol/B1: 1.98606  Sterimol/B2: 2.85117  Sterimol/B3: 5.68955
  Sterimol/B4: 7.65259  Sterimol/L: 20.2616 
 
 Surface and Volume Properties
  Accessible surface: 671.641  Positive charged surface: 471.637  Negative charged surface: 200.005  Volume: 384.125
  Hydrophobic surface: 551.619  Hydrophilic surface: 120.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.