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PUBCHEM-ZINC06016967

 MMsINC code: MMs03493027
Type: Neutral
Formula: C29H26N4O4S
SMILES:   S(=O)(=O)(N(C)c1ccc(OCC(=O)Nc2ccccc2-c2[nH]c3c(n2)cccc3)cc1)
c1ccc(cc1)C
InChI:   InChI=1/C29H26N4O4S/c1-20-11-17-23(18-12-20)38(35,36)33(2)21-13-15-22(16-14-21)37-19-28(34)30-25-8-4-3-7-24(25)29-31-26-9-5-6-10-27(26)32-29/h3-18H,19H2,1-2H3,(H,30,34)(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.617 g/mol  logS: -8.74839  SlogP: 5.38092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034963  Sterimol/B1: 2.45274  Sterimol/B2: 4.52141  Sterimol/B3: 5.61452
  Sterimol/B4: 9.12862  Sterimol/L: 21.6203 
 
 Surface and Volume Properties
  Accessible surface: 836.655  Positive charged surface: 487.319  Negative charged surface: 349.336  Volume: 487.875
  Hydrophobic surface: 715.922  Hydrophilic surface: 120.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.