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NCID-ZINC04778099

 MMsINC code: MMs02405296
Type: Neutral
Formula: C32H34N4O4S
SMILES:   S(=O)(=O)(c1ccc(NC(=O)CNCCc2ccccc2)cc1)c1ccc(NC(=O)CNCCc2ccc
cc2)cc1
InChI:   InChI=1/C32H34N4O4S/c37-31(23-33-21-19-25-7-3-1-4-8-25)35-27-11-15-29(16-12-27)41(39,40)30-17-13-28(14-18-30)36-32(38)24-34-22-20-26-9-5-2-6-10-26/h1-18,33-34H,19-24H2,(H,35,37)(H,36,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 570.714 g/mol  logS: -6.94623  SlogP: 4.06094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186818  Sterimol/B1: 2.92895  Sterimol/B2: 4.31398  Sterimol/B3: 4.4462
  Sterimol/B4: 9.05949  Sterimol/L: 32.5602 
 
 Surface and Volume Properties
  Accessible surface: 989.244  Positive charged surface: 589.222  Negative charged surface: 400.022  Volume: 545.625
  Hydrophobic surface: 805.103  Hydrophilic surface: 184.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.