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PUBCHEM-ZINC00840224

 MMsINC code: MMs02739309
Type: Neutral
Formula: C25H26N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C(=O)Nc1cc(ccc1)C(=O)C)c1cc(C)c(cc1)C
)C
InChI:   InChI=1/C25H26N2O4S/c1-17-8-13-24(14-18(17)2)27(32(4,30)31)16-20-9-11-21(12-10-20)25(29)26-23-7-5-6-22(15-23)19(3)28/h5-15H,16H2,1-4H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.559 g/mol  logS: -6.29644  SlogP: 4.99094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778316  Sterimol/B1: 2.09539  Sterimol/B2: 4.17865  Sterimol/B3: 4.35899
  Sterimol/B4: 9.41799  Sterimol/L: 18.6553 
 
 Surface and Volume Properties
  Accessible surface: 738.59  Positive charged surface: 416.05  Negative charged surface: 322.539  Volume: 427.375
  Hydrophobic surface: 605.084  Hydrophilic surface: 133.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.