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CHEMDIV-ZINC06931335

 MMsINC code: MMs01063894
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1ccc(cc1)C)C)c1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C23H27N3O3S/c1-16-7-9-17(10-8-16)14-24-23(27)15-26(2)30(28,29)18-11-12-22-20(13-18)19-5-3-4-6-21(19)25-22/h7-13,25H,3-6,14-15H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -5.09154  SlogP: 3.55836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882156  Sterimol/B1: 3.66495  Sterimol/B2: 4.31707  Sterimol/B3: 5.72031
  Sterimol/B4: 8.84777  Sterimol/L: 16.3509 
 
 Surface and Volume Properties
  Accessible surface: 691.037  Positive charged surface: 458.74  Negative charged surface: 229.251  Volume: 404.125
  Hydrophobic surface: 567.037  Hydrophilic surface: 124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.