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ENAMINE-ZINC03422641

 MMsINC code: MMs01432790
Type: Neutral
Formula: C22H21NO3S
SMILES:   S(CC(OCC(=O)NC(C)c1ccccc1)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H21NO3S/c1-16(17-7-3-2-4-8-17)23-21(24)14-26-22(25)15-27-20-12-11-18-9-5-6-10-19(18)13-20/h2-13,16H,14-15H2,1H3,(H,23,24)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -6.96001  SlogP: 4.448  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.018297  Sterimol/B1: 2.16922  Sterimol/B2: 2.50541  Sterimol/B3: 5.38544
  Sterimol/B4: 5.55259  Sterimol/L: 23.1995 
 
 Surface and Volume Properties
  Accessible surface: 690.145  Positive charged surface: 376.597  Negative charged surface: 302.81  Volume: 365.125
  Hydrophobic surface: 554.191  Hydrophilic surface: 135.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.