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ENAMINE-ZINC03322802

 MMsINC code: MMs01371156
Type: Neutral
Formula: C23H21N3O4S2
SMILES:   s1cccc1-c1nn(cc1C(OCc1cc(S(=O)(=O)N(C)C)ccc1)=O)-c1ccccc1
InChI:   InChI=1/C23H21N3O4S2/c1-25(2)32(28,29)19-11-6-8-17(14-19)16-30-23(27)20-15-26(18-9-4-3-5-10-18)24-22(20)21-12-7-13-31-21/h3-15H,16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.57 g/mol  logS: -5.61971  SlogP: 4.4745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698554  Sterimol/B1: 2.29753  Sterimol/B2: 6.97122  Sterimol/B3: 7.2409
  Sterimol/B4: 7.90901  Sterimol/L: 18.8205 
 
 Surface and Volume Properties
  Accessible surface: 759.244  Positive charged surface: 420.904  Negative charged surface: 338.34  Volume: 417.875
  Hydrophobic surface: 644.058  Hydrophilic surface: 115.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.