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CHEMDIV-ZINC06819175

 MMsINC code: MMs01042684
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)NCCCc1ccccc1
InChI:   InChI=1/C23H25N3O3S/c1-25-17-20(30(28,29)26-15-13-19-11-5-6-12-21(19)26)16-22(25)23(27)24-14-7-10-18-8-3-2-4-9-18/h2-6,8-9,11-12,16-17H,7,10,13-15H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -3.97359  SlogP: 3.49824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538853  Sterimol/B1: 2.30979  Sterimol/B2: 3.03771  Sterimol/B3: 5.4503
  Sterimol/B4: 9.63273  Sterimol/L: 19.9474 
 
 Surface and Volume Properties
  Accessible surface: 718.533  Positive charged surface: 450.509  Negative charged surface: 268.025  Volume: 400.125
  Hydrophobic surface: 608.471  Hydrophilic surface: 110.062
 
 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.