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PEAKDALE-ZINC01740929

 MMsINC code: MMs02614929
Type: Neutral
Formula: C23H25N3O4S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(=O)NCC(OCC)(OCC)c1ncccc1
InChI:   InChI=1/C23H25N3O4S/c1-3-29-23(30-4-2,20-12-5-6-13-24-20)16-25-21(27)17-9-7-10-18(15-17)26-22(28)19-11-8-14-31-19/h5-15H,3-4,16H2,1-2H3,(H,25,27)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.536 g/mol  logS: -4.96601  SlogP: 4.3627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757598  Sterimol/B1: 1.969  Sterimol/B2: 5.74801  Sterimol/B3: 6.23399
  Sterimol/B4: 7.01209  Sterimol/L: 19.6391 
 
 Surface and Volume Properties
  Accessible surface: 743.78  Positive charged surface: 432.51  Negative charged surface: 311.27  Volume: 414.25
  Hydrophobic surface: 611.948  Hydrophilic surface: 131.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.