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ENAMINE-ZINC03528518

 MMsINC code: MMs01492508
Type: Neutral
Formula: C21H28N2O3S
SMILES:   S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(=O)NC(CCCCC)C
InChI:   InChI=1/C21H28N2O3S/c1-4-5-7-10-17(2)22-21(24)18-13-15-20(16-14-18)27(25,26)23(3)19-11-8-6-9-12-19/h6,8-9,11-17H,4-5,7,10H2,1-3H3,(H,22,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.532 g/mol  logS: -5.67028  SlogP: 4.2103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858103  Sterimol/B1: 2.48753  Sterimol/B2: 4.60485  Sterimol/B3: 4.90423
  Sterimol/B4: 9.38918  Sterimol/L: 18.5678 
 
 Surface and Volume Properties
  Accessible surface: 700.968  Positive charged surface: 450.504  Negative charged surface: 250.463  Volume: 385.75
  Hydrophobic surface: 576.432  Hydrophilic surface: 124.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.