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CHEMBRIDGE-ZINC04918155

 MMsINC code: MMs00811625
Type: Ionized
Formula: C22H33N4O2S+
SMILES:   S(CC(=O)NC(CC)C)C1=Nc2c(cccc2)C(=O)N1CCC[NH+]1CCCCC1
InChI:   InChI=1/C22H32N4O2S/c1-3-17(2)23-20(27)16-29-22-24-19-11-6-5-10-18(19)21(28)26(22)15-9-14-25-12-7-4-8-13-25/h5-6,10-11,17H,3-4,7-9,12-16H2,1-2H3,(H,23,27)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.598 g/mol  logS: -4.99148  SlogP: 2.2367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693292  Sterimol/B1: 2.18182  Sterimol/B2: 3.3678  Sterimol/B3: 6.1082
  Sterimol/B4: 11.3017  Sterimol/L: 18.308 
 
 Surface and Volume Properties
  Accessible surface: 761.139  Positive charged surface: 548.453  Negative charged surface: 212.686  Volume: 424.125
  Hydrophobic surface: 597.544  Hydrophilic surface: 163.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00811624
CHEMBRIDGE-ZINC04918155