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ASINEX-ZINC01223452

 MMsINC code: MMs00232335
Type: Neutral
Formula: C23H28N2O7S3
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1)Cc1cc(OC)c(OC)c(
OC)c1
InChI:   InChI=1/C23H28N2O7S3/c1-24(2)34(26,27)19-8-10-20(11-9-19)35(28,29)25(16-18-7-6-12-33-18)15-17-13-21(30-3)23(32-5)22(14-17)31-4/h6-14H,15-16H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.682 g/mol  logS: -4.70561  SlogP: 3.9481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12341  Sterimol/B1: 2.85225  Sterimol/B2: 5.93374  Sterimol/B3: 6.15331
  Sterimol/B4: 9.32999  Sterimol/L: 17.0616 
 
 Surface and Volume Properties
  Accessible surface: 749.212  Positive charged surface: 498.508  Negative charged surface: 250.704  Volume: 472.25
  Hydrophobic surface: 614.259  Hydrophilic surface: 134.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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.