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COMGENEX-ZINC06838352

 MMsINC code: MMs01216397
Type: Neutral
Formula: C22H33N3O2S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)C)C1C1CCCCC1)C(=O)NCCN(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)/t19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.591 g/mol  logS: -5.16522  SlogP: 3.13682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162433  Sterimol/B1: 2.46582  Sterimol/B2: 3.52567  Sterimol/B3: 5.9997
  Sterimol/B4: 10.802  Sterimol/L: 15.6084 
 
 Surface and Volume Properties
  Accessible surface: 690.045  Positive charged surface: 522.455  Negative charged surface: 167.59  Volume: 402.875
  Hydrophobic surface: 622.671  Hydrophilic surface: 67.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01216398
COMGENEX-ZINC06838352