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PUBCHEM-ZINC00971935

 MMsINC code: MMs02746796
Type: Neutral
Formula: C23H31N3O5S2
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)CN(S(=O)(=O)C)c2ccc(cc2)C(C)C
)cc1
InChI:   InChI=1/C23H31N3O5S2/c1-18(2)19-7-11-21(12-8-19)26(32(3,28)29)17-23(27)24-20-9-13-22(14-10-20)33(30,31)25-15-5-4-6-16-25/h7-14,18H,4-6,15-17H2,1-3H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.649 g/mol  logS: -5.46694  SlogP: 3.3893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569189  Sterimol/B1: 3.00048  Sterimol/B2: 3.76063  Sterimol/B3: 5.55638
  Sterimol/B4: 8.86641  Sterimol/L: 21.4731 
 
 Surface and Volume Properties
  Accessible surface: 778.904  Positive charged surface: 488.695  Negative charged surface: 290.209  Volume: 447.375
  Hydrophobic surface: 597.286  Hydrophilic surface: 181.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.