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ASINEX-ZINC01350975

 MMsINC code: MMs00242922
Type: Neutral
Formula: C29H28N2O5S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)Cc1ccccc1)c1ccc(NC(=O)c2cc(OC)cc(OC)c2
)cc1
InChI:   InChI=1/C29H28N2O5S/c1-35-26-17-24(18-27(19-26)36-2)29(32)30-25-13-15-28(16-14-25)37(33,34)31(20-22-9-5-3-6-10-22)21-23-11-7-4-8-12-23/h3-19H,20-21H2,1-2H3,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.618 g/mol  logS: -6.90499  SlogP: 5.88  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665888  Sterimol/B1: 3.20097  Sterimol/B2: 5.61313  Sterimol/B3: 6.02945
  Sterimol/B4: 6.82816  Sterimol/L: 22.6169 
 
 Surface and Volume Properties
  Accessible surface: 798.339  Positive charged surface: 490.695  Negative charged surface: 307.644  Volume: 483.75
  Hydrophobic surface: 681.288  Hydrophilic surface: 117.051
 
 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.