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ENAMINE-ZINC03499663

 MMsINC code: MMs01476096
Type: Neutral
Formula: C23H21NO3S
SMILES:   S(CC(OCC(=O)NC(c1ccccc1)c1ccccc1)=O)c1ccccc1
InChI:   InChI=1/C23H21NO3S/c25-21(16-27-22(26)17-28-20-14-8-3-9-15-20)24-23(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,23H,16-17H2,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.491 g/mol  logS: -6.52282  SlogP: 4.3232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0549398  Sterimol/B1: 2.1312  Sterimol/B2: 3.71411  Sterimol/B3: 4.72625
  Sterimol/B4: 8.85972  Sterimol/L: 20.6299 
 
 Surface and Volume Properties
  Accessible surface: 706.72  Positive charged surface: 377.73  Negative charged surface: 328.989  Volume: 378
  Hydrophobic surface: 593.255  Hydrophilic surface: 113.465
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.