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ENAMINE-ZINC04925215

 MMsINC code: MMs01565023
Type: Neutral
Formula: C20H23NO3S2
SMILES:   s1cccc1/C(=C/c1sccc1)/C(OCC(=O)N1C(CCCC1C)C)=O
InChI:   InChI=1/C20H23NO3S2/c1-14-6-3-7-15(2)21(14)19(22)13-24-20(23)17(18-9-5-11-26-18)12-16-8-4-10-25-16/h4-5,8-12,14-15H,3,6-7,13H2,1-2H3/b17-12+/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.54 g/mol  logS: -5.13841  SlogP: 4.6829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414629  Sterimol/B1: 3.10919  Sterimol/B2: 3.55042  Sterimol/B3: 4.05665
  Sterimol/B4: 6.92998  Sterimol/L: 18.0853 
 
 Surface and Volume Properties
  Accessible surface: 638.436  Positive charged surface: 381.301  Negative charged surface: 257.135  Volume: 365.75
  Hydrophobic surface: 548.753  Hydrophilic surface: 89.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.