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COMGENEX-ZINC06766290

MMsINC code: MMs01201773

Type: Neutral
Formula: C23H28N4O2S
SMILES:   S(Cc1cc(ccc1)C(=O)NCc1occc1)c1nc(cc(n1)N(CCC)C)CC
InChI:   InChI=1/C23H28N4O2S/c1-4-11-27(3)21-14-19(5-2)25-23(26-21)30-16-17-8-6-9-18(13-17)22(28)24-15-20-10-7-12-29-20/h6-10,12-14H,4-5,11,15-16H2,1-3H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.6682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.569 g/mol  logS: -6.62719  SlogP: 5.23327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490262  Sterimol/B1: 2.54558  Sterimol/B2: 4.43048  Sterimol/B3: 6.52288
  Sterimol/B4: 6.75806  Sterimol/L: 23.8205 
 
 Surface and Volume Properties
  Accessible surface: 783.273  Positive charged surface: 498.409  Negative charged surface: 284.865  Volume: 423.125
  Hydrophobic surface: 606.97  Hydrophilic surface: 176.303
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.