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COMGENEX-ZINC04527394

 MMsINC code: MMs01145398
Type: Neutral
Formula: C23H27N3O2S
SMILES:   s1c2n(C(C)c3ccccc3)c(cc2cc1)C(=O)N1CC(N(CC1)C(=O)CC)C
InChI:   InChI=1/C23H27N3O2S/c1-4-21(27)25-12-11-24(15-16(25)2)22(28)20-14-19-10-13-29-23(19)26(20)17(3)18-8-6-5-7-9-18/h5-10,13-14,16-17H,4,11-12,15H2,1-3H3/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -5.02697  SlogP: 4.4905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656127  Sterimol/B1: 3.61262  Sterimol/B2: 4.27837  Sterimol/B3: 5.48285
  Sterimol/B4: 6.2604  Sterimol/L: 18.0349 
 
 Surface and Volume Properties
  Accessible surface: 664.686  Positive charged surface: 416.68  Negative charged surface: 242.347  Volume: 397.875
  Hydrophobic surface: 572.539  Hydrophilic surface: 92.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.