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COMGENEX-ZINC04752411

 MMsINC code: MMs01157173
Type: Neutral
Formula: C21H23N5OS
SMILES:   s1nc(nc1N1CC(CCC1)C(=O)NCc1ncccc1)Cc1ccccc1
InChI:   InChI=1/C21H23N5OS/c27-20(23-14-18-10-4-5-11-22-18)17-9-6-12-26(15-17)21-24-19(25-28-21)13-16-7-2-1-3-8-16/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,23,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.515 g/mol  logS: -4.02936  SlogP: 3.32307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779216  Sterimol/B1: 2.90533  Sterimol/B2: 3.8118  Sterimol/B3: 5.65654
  Sterimol/B4: 9.22398  Sterimol/L: 16.4719 
 
 Surface and Volume Properties
  Accessible surface: 697.184  Positive charged surface: 487.777  Negative charged surface: 209.407  Volume: 375.875
  Hydrophobic surface: 599.92  Hydrophilic surface: 97.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.