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COMGENEX-ZINC04375236

 MMsINC code: MMs01133819
Type: Neutral
Formula: C20H27N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C(CC)CC)CCC)-c1ccccc1
InChI:   InChI=1/C20H27N3O2S/c1-4-12-23(19(25)15(5-2)6-3)13-18(24)22-20-21-17(14-26-20)16-10-8-7-9-11-16/h7-11,14-15H,4-6,12-13H2,1-3H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.521 g/mol  logS: -5.49042  SlogP: 4.4234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816072  Sterimol/B1: 2.23685  Sterimol/B2: 3.88029  Sterimol/B3: 4.36614
  Sterimol/B4: 9.91366  Sterimol/L: 18.0423 
 
 Surface and Volume Properties
  Accessible surface: 663.516  Positive charged surface: 414.832  Negative charged surface: 248.684  Volume: 372.625
  Hydrophobic surface: 529.078  Hydrophilic surface: 134.438
 
 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.