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ENAMINE-ZINC04924882

 MMsINC code: MMs01564948
Type: Neutral
Formula: C20H23NO3S2
SMILES:   s1cccc1/C(=C/c1sccc1)/C(OCC(=O)NC1CCC(CC1)C)=O
InChI:   InChI=1/C20H23NO3S2/c1-14-6-8-15(9-7-14)21-19(22)13-24-20(23)17(18-5-3-11-26-18)12-16-4-2-10-25-16/h2-5,10-12,14-15H,6-9,13H2,1H3,(H,21,22)/b17-12+/t14-,15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.54 g/mol  logS: -5.82219  SlogP: 4.5883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437976  Sterimol/B1: 2.91874  Sterimol/B2: 3.06273  Sterimol/B3: 5.07737
  Sterimol/B4: 6.86591  Sterimol/L: 19.3921 
 
 Surface and Volume Properties
  Accessible surface: 661.118  Positive charged surface: 398.108  Negative charged surface: 263.01  Volume: 364.125
  Hydrophobic surface: 572.512  Hydrophilic surface: 88.606
 
 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.