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ENAMINE-ZINC00952947

 MMsINC code: MMs01236671
Type: Neutral
Formula: C21H18N2O4S2
SMILES:   s1cc(-c2ccc(cc2)C)c(C(OCC)=O)c1NC1=NS(=O)(=O)c2c1cccc2
InChI:   InChI=1/C21H18N2O4S2/c1-3-27-21(24)18-16(14-10-8-13(2)9-11-14)12-28-20(18)22-19-15-6-4-5-7-17(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)=87.7722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.517 g/mol  logS: -7.42534  SlogP: 4.46122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450107  Sterimol/B1: 2.21977  Sterimol/B2: 2.517  Sterimol/B3: 4.96384
  Sterimol/B4: 9.26699  Sterimol/L: 18.649 
 
 Surface and Volume Properties
  Accessible surface: 676.013  Positive charged surface: 339.546  Negative charged surface: 336.467  Volume: 371.5
  Hydrophobic surface: 528.935  Hydrophilic surface: 147.078
 
 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.