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CHEMDIV-ZINC06948971

 MMsINC code: MMs01067986
Type: Neutral
Formula: C23H26N2O3S
SMILES:   s1cccc1CNC(=O)CCCn1cc(cc1-c1ccc(cc1)C)C(OCC)=O
InChI:   InChI=1/C23H26N2O3S/c1-3-28-23(27)19-14-21(18-10-8-17(2)9-11-18)25(16-19)12-4-7-22(26)24-15-20-6-5-13-29-20/h5-6,8-11,13-14,16H,3-4,7,12,15H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -5.13098  SlogP: 5.33112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455988  Sterimol/B1: 2.45412  Sterimol/B2: 3.92136  Sterimol/B3: 4.61229
  Sterimol/B4: 8.91932  Sterimol/L: 22.1817 
 
 Surface and Volume Properties
  Accessible surface: 757.722  Positive charged surface: 454.274  Negative charged surface: 303.448  Volume: 405
  Hydrophobic surface: 621.482  Hydrophilic surface: 136.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.