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PUBCHEM-ZINC00932914

 MMsINC code: MMs02743634
Type: Neutral
Formula: C23H25N3O2S
SMILES:   S(CC(=O)Nc1ccccc1N1CCOCC1)c1nc2cc(ccc2cc1C)C
InChI:   InChI=1/C23H25N3O2S/c1-16-7-8-18-14-17(2)23(25-20(18)13-16)29-15-22(27)24-19-5-3-4-6-21(19)26-9-11-28-12-10-26/h3-8,13-14H,9-12,15H2,1-2H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -6.15579  SlogP: 4.41904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422949  Sterimol/B1: 1.969  Sterimol/B2: 2.57126  Sterimol/B3: 5.098
  Sterimol/B4: 9.66662  Sterimol/L: 17.5021 
 
 Surface and Volume Properties
  Accessible surface: 706.326  Positive charged surface: 468.032  Negative charged surface: 232.984  Volume: 393.25
  Hydrophobic surface: 608.519  Hydrophilic surface: 97.807
 
 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.