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ENAMINE-ZINC03272740

 MMsINC code: MMs01343503
Type: Neutral
Formula: C21H18N2O4S2
SMILES:   s1c(C)c(-c2ccccc2)c(C(OCC)=O)c1NC1=NS(=O)(=O)c2c1cccc2
InChI:   InChI=1/C21H18N2O4S2/c1-3-27-21(24)18-17(14-9-5-4-6-10-14)13(2)28-20(18)22-19-15-11-7-8-12-16(15)29(25,26)23-19/h4-12H,3H2,1-2H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.517 g/mol  logS: -7.26481  SlogP: 4.46122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603376  Sterimol/B1: 2.24258  Sterimol/B2: 2.52832  Sterimol/B3: 5.28151
  Sterimol/B4: 10.2996  Sterimol/L: 17.7762 
 
 Surface and Volume Properties
  Accessible surface: 668.082  Positive charged surface: 342.009  Negative charged surface: 326.073  Volume: 372.75
  Hydrophobic surface: 521.437  Hydrophilic surface: 146.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.