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ASINEX-ZINC00826906

 MMsINC code: MMs00183432
Type: Neutral
Formula: C29H30N2O4S2
SMILES:   S(=O)(=O)(Nc1ccc(cc1C)Cc1cc(C)c(NS(=O)(=O)c2ccc(cc2)C)cc1)c1
ccc(cc1)C
InChI:   InChI=1/C29H30N2O4S2/c1-20-5-11-26(12-6-20)36(32,33)30-28-15-9-24(17-22(28)3)19-25-10-16-29(23(4)18-25)31-37(34,35)27-13-7-21(2)8-14-27/h5-18,30-31H,19H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.701 g/mol  logS: -8.09372  SlogP: 6.11265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764776  Sterimol/B1: 2.18817  Sterimol/B2: 4.78682  Sterimol/B3: 5.06478
  Sterimol/B4: 8.31332  Sterimol/L: 20.423 
 
 Surface and Volume Properties
  Accessible surface: 821.649  Positive charged surface: 453.701  Negative charged surface: 367.949  Volume: 495.375
  Hydrophobic surface: 674.093  Hydrophilic surface: 147.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.