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ENAMINE-ZINC03347505

 MMsINC code: MMs01387301
Type: Neutral
Formula: C28H24N4O5S2
SMILES:   s1cc(nc1-c1ccccc1)COC(=O)c1cc(S(=O)(=O)NC=2C(=O)N(N(C)C=2C)c
2ccccc2)ccc1
InChI:   InChI=1/C28H24N4O5S2/c1-19-25(27(33)32(31(19)2)23-13-7-4-8-14-23)30-39(35,36)24-15-9-12-21(16-24)28(34)37-17-22-18-38-26(29-22)20-10-5-3-6-11-20/h3-16,18,30H,17H2,1-2H3

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Potential Energy
Epot(MMFF94)=170.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 560.655 g/mol  logS: -7.53713  SlogP: 4.8369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625775  Sterimol/B1: 2.52968  Sterimol/B2: 5.59134  Sterimol/B3: 6.16415
  Sterimol/B4: 7.78885  Sterimol/L: 21.9417 
 
 Surface and Volume Properties
  Accessible surface: 848.117  Positive charged surface: 453.855  Negative charged surface: 394.262  Volume: 498.25
  Hydrophobic surface: 709.72  Hydrophilic surface: 138.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.