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PUBCHEM-ZINC01219170

 MMsINC code: MMs02789912
Type: Neutral
Formula: C30H28N2O6S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1C(OCC)=O)c1ccc(O
C)cc1
InChI:   InChI=1/C30H28N2O6S/c1-3-38-30(34)25-13-7-9-15-27(25)31-29(33)26-14-8-10-16-28(26)32(21-22-11-5-4-6-12-22)39(35,36)24-19-17-23(37-2)18-20-24/h4-20H,3,21H2,1-2H3,(H,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.628 g/mol  logS: -7.61951  SlogP: 5.7861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897268  Sterimol/B1: 4.00114  Sterimol/B2: 4.10782  Sterimol/B3: 4.93076
  Sterimol/B4: 7.92982  Sterimol/L: 21.3713 
 
 Surface and Volume Properties
  Accessible surface: 779.035  Positive charged surface: 502.682  Negative charged surface: 276.353  Volume: 505
  Hydrophobic surface: 681.831  Hydrophilic surface: 97.204
 
 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: 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.