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ENAMINE-ZINC03559276

 MMsINC code: MMs01508074
Type: Neutral
Formula: C21H23NO3S2
SMILES:   S(CC(=O)N1CCCC1)c1ccccc1C(OCc1ccc(SC)cc1)=O
InChI:   InChI=1/C21H23NO3S2/c1-26-17-10-8-16(9-11-17)14-25-21(24)18-6-2-3-7-19(18)27-15-20(23)22-12-4-5-13-22/h2-3,6-11H,4-5,12-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.551 g/mol  logS: -6.19627  SlogP: 4.7464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280306  Sterimol/B1: 2.08102  Sterimol/B2: 3.94322  Sterimol/B3: 5.31376
  Sterimol/B4: 6.18895  Sterimol/L: 22.5367 
 
 Surface and Volume Properties
  Accessible surface: 704.301  Positive charged surface: 427.38  Negative charged surface: 276.92  Volume: 377.75
  Hydrophobic surface: 569.973  Hydrophilic surface: 134.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.