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PUBCHEM-ZINC00745706

 MMsINC code: MMs02736332
Type: Neutral
Formula: C24H24N2O3S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)C)C1c1ccoc1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C24H24N2O3S/c1-17-7-9-19(10-8-17)23(28)26-21(16-30-24(26)20-12-14-29-15-20)22(27)25-13-11-18-5-3-2-4-6-18/h2-10,12,14-15,21,24H,11,13,16H2,1H3,(H,25,27)/t21-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=222.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -6.28888  SlogP: 4.29879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524784  Sterimol/B1: 2.51516  Sterimol/B2: 3.22272  Sterimol/B3: 4.72003
  Sterimol/B4: 8.85855  Sterimol/L: 18.6205 
 
 Surface and Volume Properties
  Accessible surface: 686.996  Positive charged surface: 381.6  Negative charged surface: 305.396  Volume: 399.5
  Hydrophobic surface: 587.547  Hydrophilic surface: 99.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.