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COMGENEX-ZINC06838352

 MMsINC code: MMs01216398
Type: Ionized
Formula: C22H34N3O2S+
SMILES:   S1CC(N(C(=O)c2ccc(cc2)C)C1C1CCCCC1)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C22H33N3O2S/c1-16-9-11-17(12-10-16)21(27)25-19(20(26)23-13-14-24(2)3)15-28-22(25)18-7-5-4-6-8-18/h9-12,18-19,22H,4-8,13-15H2,1-3H3,(H,23,26)/p+1/t19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.599 g/mol  logS: -5.14083  SlogP: 1.71972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200954  Sterimol/B1: 2.28326  Sterimol/B2: 3.15651  Sterimol/B3: 6.50094
  Sterimol/B4: 11.846  Sterimol/L: 15.3428 
 
 Surface and Volume Properties
  Accessible surface: 701.852  Positive charged surface: 535.571  Negative charged surface: 166.281  Volume: 417.375
  Hydrophobic surface: 567.319  Hydrophilic surface: 134.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01216397
COMGENEX-ZINC06838352