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PUBCHEM-ZINC01099452

 MMsINC code: MMs02769828
Type: Neutral
Formula: C24H25N3O4S
SMILES:   S(=O)(=O)(N(C(C(=O)Nc1ccccc1C(=O)NCc1ccccc1)C)c1ccccc1)C
InChI:   InChI=1/C24H25N3O4S/c1-18(27(32(2,30)31)20-13-7-4-8-14-20)23(28)26-22-16-10-9-15-21(22)24(29)25-17-19-11-5-3-6-12-19/h3-16,18H,17H2,1-2H3,(H,25,29)(H,26,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.547 g/mol  logS: -5.53611  SlogP: 3.6762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578978  Sterimol/B1: 2.52406  Sterimol/B2: 4.22555  Sterimol/B3: 5.76187
  Sterimol/B4: 7.55956  Sterimol/L: 19.5174 
 
 Surface and Volume Properties
  Accessible surface: 734.078  Positive charged surface: 404.484  Negative charged surface: 329.594  Volume: 419.625
  Hydrophobic surface: 611.033  Hydrophilic surface: 123.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.