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COMGENEX-ZINC04631010

 MMsINC code: MMs01153029
Type: Neutral
Formula: C21H24N4O3S
SMILES:   s1cccc1C(=O)N1CCC2(N(CN(CC(=O)NC)C2=O)c2ccccc2)CC1
InChI:   InChI=1/C21H24N4O3S/c1-22-18(26)14-24-15-25(16-6-3-2-4-7-16)21(20(24)28)9-11-23(12-10-21)19(27)17-8-5-13-29-17/h2-8,13H,9-12,14-15H2,1H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -3.59931  SlogP: 1.7752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121662  Sterimol/B1: 2.23737  Sterimol/B2: 3.14396  Sterimol/B3: 5.16208
  Sterimol/B4: 10.7345  Sterimol/L: 16.8084 
 
 Surface and Volume Properties
  Accessible surface: 645.187  Positive charged surface: 413.803  Negative charged surface: 231.383  Volume: 378.75
  Hydrophobic surface: 535.929  Hydrophilic surface: 109.258
 
 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.