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COMGENEX-ZINC04762532

 MMsINC code: MMs01158680
Type: Neutral
Formula: C23H30N2O2S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(=O)CC)CCCC)c1ccc(cc1)C
InChI:   InChI=1/C23H30N2O2S/c1-4-6-13-24(21(26)5-2)16-22(27)25-14-11-20-19(12-15-28-20)23(25)18-9-7-17(3)8-10-18/h7-10,12,15,23H,4-6,11,13-14,16H2,1-3H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.571 g/mol  logS: -4.97729  SlogP: 4.66479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085026  Sterimol/B1: 3.27854  Sterimol/B2: 4.42704  Sterimol/B3: 5.11425
  Sterimol/B4: 7.94715  Sterimol/L: 17.6862 
 
 Surface and Volume Properties
  Accessible surface: 710.518  Positive charged surface: 448.474  Negative charged surface: 262.044  Volume: 402.25
  Hydrophobic surface: 616.369  Hydrophilic surface: 94.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.