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ENAMINE-ZINC03296635

 MMsINC code: MMs01356254
Type: Neutral
Formula: C25H27N3O5S
SMILES:   S1(=O)(=O)CC(N(Cc2ccccc2)C(=O)CN2C(=O)C3(NC2=O)CCc2c(C3)cccc
2)CC1
InChI:   InChI=1/C25H27N3O5S/c29-22(27(15-18-6-2-1-3-7-18)21-11-13-34(32,33)17-21)16-28-23(30)25(26-24(28)31)12-10-19-8-4-5-9-20(19)14-25/h1-9,21H,10-17H2,(H,26,31)/t21-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.573 g/mol  logS: -4.54576  SlogP: 1.94814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145848  Sterimol/B1: 2.46773  Sterimol/B2: 4.47476  Sterimol/B3: 4.59052
  Sterimol/B4: 10.109  Sterimol/L: 16.5573 
 
 Surface and Volume Properties
  Accessible surface: 713.85  Positive charged surface: 401.776  Negative charged surface: 312.074  Volume: 431.125
  Hydrophobic surface: 532.828  Hydrophilic surface: 181.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.