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NCID-ZINC04769564

 MMsINC code: MMs02402345
Type: Neutral
Formula: C32H36N2O6S2
SMILES:   S(=O)(=O)(N(CCCOc1ccccc1)CCN(S(=O)(=O)c1ccccc1)CCCOc1ccccc1)
c1ccccc1
InChI:   InChI=1/C32H36N2O6S2/c35-41(36,31-19-9-3-10-20-31)33(23-13-27-39-29-15-5-1-6-16-29)25-26-34(42(37,38)32-21-11-4-12-22-32)24-14-28-40-30-17-7-2-8-18-30/h1-12,15-22H,13-14,23-28H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 608.78 g/mol  logS: -7.09932  SlogP: 5.3064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124694  Sterimol/B1: 2.55752  Sterimol/B2: 4.08465  Sterimol/B3: 5.91939
  Sterimol/B4: 15.1638  Sterimol/L: 19.3123 
 
 Surface and Volume Properties
  Accessible surface: 932.71  Positive charged surface: 507.115  Negative charged surface: 425.595  Volume: 572.5
  Hydrophobic surface: 826.215  Hydrophilic surface: 106.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.