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COMGENEX-ZINC06723200

 MMsINC code: MMs01193881
Type: Neutral
Formula: C23H33N3O3S
SMILES:   s1cccc1C(=O)Nc1cc(CN(C(=O)CC(C)(C)C)CCOC)c(N(C)C)cc1
InChI:   InChI=1/C23H33N3O3S/c1-23(2,3)15-21(27)26(11-12-29-6)16-17-14-18(9-10-19(17)25(4)5)24-22(28)20-8-7-13-30-20/h7-10,13-14H,11-12,15-16H2,1-6H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.601 g/mol  logS: -5.02652  SlogP: 4.744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.345047  Sterimol/B1: 2.4526  Sterimol/B2: 3.62686  Sterimol/B3: 8.12498
  Sterimol/B4: 10.3412  Sterimol/L: 16.4853 
 
 Surface and Volume Properties
  Accessible surface: 754.634  Positive charged surface: 539.686  Negative charged surface: 214.948  Volume: 433.75
  Hydrophobic surface: 653.403  Hydrophilic surface: 101.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.