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COMGENEX-ZINC04827493

 MMsINC code: MMs01163902
Type: Neutral
Formula: C24H35N3O2S
SMILES:   s1ccc(C)c1CN(Cc1ccccc1)C(=O)CN(C(CC)C)C(=O)NCCCC
InChI:   InChI=1/C24H35N3O2S/c1-5-7-14-25-24(29)27(20(4)6-2)18-23(28)26(16-21-11-9-8-10-12-21)17-22-19(3)13-15-30-22/h8-13,15,20H,5-7,14,16-18H2,1-4H3,(H,25,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.629 g/mol  logS: -4.96825  SlogP: 5.72832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151364  Sterimol/B1: 2.33706  Sterimol/B2: 6.36712  Sterimol/B3: 7.15901
  Sterimol/B4: 7.89071  Sterimol/L: 18.2997 
 
 Surface and Volume Properties
  Accessible surface: 737.404  Positive charged surface: 478.22  Negative charged surface: 259.184  Volume: 443.5
  Hydrophobic surface: 634.127  Hydrophilic surface: 103.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.