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ENAMINE-ZINC03252646

 MMsINC code: MMs01331610
Type: Neutral
Formula: C24H22N2O4S2
SMILES:   S(=O)(=O)(CC)c1cc2nc(SCC(=O)NC(c3ccccc3)c3ccccc3)oc2cc1
InChI:   InChI=1/C24H22N2O4S2/c1-2-32(28,29)19-13-14-21-20(15-19)25-24(30-21)31-16-22(27)26-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15,23H,2,16H2,1H3,(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.582 g/mol  logS: -7.8143  SlogP: 4.7148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426653  Sterimol/B1: 3.2025  Sterimol/B2: 4.87212  Sterimol/B3: 5.22105
  Sterimol/B4: 6.40381  Sterimol/L: 21.2902 
 
 Surface and Volume Properties
  Accessible surface: 756.789  Positive charged surface: 399.846  Negative charged surface: 356.943  Volume: 420.5
  Hydrophobic surface: 564.157  Hydrophilic surface: 192.632
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.