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COMGENEX-ZINC04378456

 MMsINC code: MMs01134359
Type: Neutral
Formula: C24H26N4OS
SMILES:   S(CC(=O)N1Cc2c(nc(nc2N(CC)C)-c2ccccc2)CC1)c1ccccc1
InChI:   InChI=1/C24H26N4OS/c1-3-27(2)24-20-16-28(22(29)17-30-19-12-8-5-9-13-19)15-14-21(20)25-23(26-24)18-10-6-4-7-11-18/h4-13H,3,14-17H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.565 g/mol  logS: -6.73195  SlogP: 4.54307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417605  Sterimol/B1: 1.969  Sterimol/B2: 3.25701  Sterimol/B3: 4.38641
  Sterimol/B4: 11.2229  Sterimol/L: 20.2214 
 
 Surface and Volume Properties
  Accessible surface: 722.774  Positive charged surface: 454.219  Negative charged surface: 263.148  Volume: 410.625
  Hydrophobic surface: 611.852  Hydrophilic surface: 110.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.