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PUBCHEM-ZINC02927928

 MMsINC code: MMs02961018
Type: Neutral
Formula: C23H26N2O3S2
SMILES:   s1cccc1S(=O)(=O)NC(Cc1ccccc1)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C23H26N2O3S2/c1-18(14-15-19-9-4-2-5-10-19)24-23(26)21(17-20-11-6-3-7-12-20)25-30(27,28)22-13-8-16-29-22/h2-13,16,18,21,25H,14-15,17H2,1H3,(H,24,26)/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.604 g/mol  logS: -5.54816  SlogP: 3.77514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12571  Sterimol/B1: 2.11669  Sterimol/B2: 4.0289  Sterimol/B3: 6.00218
  Sterimol/B4: 9.46555  Sterimol/L: 17.4609 
 
 Surface and Volume Properties
  Accessible surface: 692.925  Positive charged surface: 381.638  Negative charged surface: 311.287  Volume: 417.625
  Hydrophobic surface: 580.476  Hydrophilic surface: 112.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.