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ENAMINE-ZINC06841286

 MMsINC code: MMs01702834
Type: Neutral
Formula: C21H22N2O3S
SMILES:   s1c2c(nc1C(N(C(=O)COC(=O)c1cccc(C)c1C)C)C)cccc2
InChI:   InChI=1/C21H22N2O3S/c1-13-8-7-9-16(14(13)2)21(25)26-12-19(24)23(4)15(3)20-22-17-10-5-6-11-18(17)27-20/h5-11,15H,12H2,1-4H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -5.39307  SlogP: 4.38504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764665  Sterimol/B1: 3.57887  Sterimol/B2: 4.39688  Sterimol/B3: 4.80198
  Sterimol/B4: 5.55022  Sterimol/L: 19.3108 
 
 Surface and Volume Properties
  Accessible surface: 666.964  Positive charged surface: 400.287  Negative charged surface: 266.677  Volume: 363.125
  Hydrophobic surface: 568.112  Hydrophilic surface: 98.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.