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CHEMDIV-ZINC03047913

 MMsINC code: MMs00907965
Type: Neutral
Formula: C24H28N2O5S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc2c(oc(C(=O)Nc3ccc(OC)cc3)c2C)cc
1
InChI:   InChI=1/C24H28N2O5S/c1-15-11-16(2)14-26(13-15)32(28,29)20-9-10-22-21(12-20)17(3)23(31-22)24(27)25-18-5-7-19(30-4)8-6-18/h5-10,12,15-16H,11,13-14H2,1-4H3,(H,25,27)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.563 g/mol  logS: -6.23522  SlogP: 4.66872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442495  Sterimol/B1: 2.53259  Sterimol/B2: 2.85391  Sterimol/B3: 5.85616
  Sterimol/B4: 6.94701  Sterimol/L: 22.5532 
 
 Surface and Volume Properties
  Accessible surface: 734.045  Positive charged surface: 486.373  Negative charged surface: 242.163  Volume: 423.75
  Hydrophobic surface: 595.145  Hydrophilic surface: 138.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.