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ENAMINE-ZINC03180209

 MMsINC code: MMs01297362
Type: Neutral
Formula: C28H20IN3S2
SMILES:   Ic1ccc(N2C(=CC(C=C2C)=C(c2sc3c(n2)cccc3)c2sc3c(n2)cccc3)C)cc
1
InChI:   InChI=1/C28H20IN3S2/c1-17-15-19(16-18(2)32(17)21-13-11-20(29)12-14-21)26(27-30-22-7-3-5-9-24(22)33-27)28-31-23-8-4-6-10-25(23)34-28/h3-16H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 589.525 g/mol  logS: -8.70477  SlogP: 8.45759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337595  Sterimol/B1: 3.29987  Sterimol/B2: 3.83665  Sterimol/B3: 5.91554
  Sterimol/B4: 10.8171  Sterimol/L: 18.6142 
 
 Surface and Volume Properties
  Accessible surface: 761.508  Positive charged surface: 344.24  Negative charged surface: 412.427  Volume: 466.875
  Hydrophobic surface: 722.929  Hydrophilic surface: 38.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.