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PUBCHEM-ZINC00665441

 MMsINC code: MMs02723264
Type: Neutral
Formula: C22H23N3O5S2
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(NC(=O)c2ccc(N(S(=O)(=O)C)C)cc2)
cc1
InChI:   InChI=1/C22H23N3O5S2/c1-16-4-8-19(9-5-16)24-32(29,30)21-14-10-18(11-15-21)23-22(26)17-6-12-20(13-7-17)25(2)31(3,27)28/h4-15,24H,1-3H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.574 g/mol  logS: -5.40419  SlogP: 3.44392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631779  Sterimol/B1: 1.97938  Sterimol/B2: 3.92844  Sterimol/B3: 4.12924
  Sterimol/B4: 9.67073  Sterimol/L: 19.5204 
 
 Surface and Volume Properties
  Accessible surface: 730.45  Positive charged surface: 393.983  Negative charged surface: 336.467  Volume: 412.375
  Hydrophobic surface: 546.538  Hydrophilic surface: 183.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.