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CHEMDIV-ZINC03007866

 MMsINC code: MMs00901266
Type: Neutral
Formula: C20H32N2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC(C)c1ccc(OCCCC)cc1)CC
InChI:   InChI=1/C20H32N2O4S/c1-4-6-14-26-19-11-9-17(10-12-19)16(3)21-20(23)18-8-7-13-22(15-18)27(24,25)5-2/h9-12,16,18H,4-8,13-15H2,1-3H3,(H,21,23)/t16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.552 g/mol  logS: -3.47291  SlogP: 3.1999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713894  Sterimol/B1: 3.27203  Sterimol/B2: 4.40137  Sterimol/B3: 4.69629
  Sterimol/B4: 8.41448  Sterimol/L: 20.5365 
 
 Surface and Volume Properties
  Accessible surface: 715.032  Positive charged surface: 483.504  Negative charged surface: 231.527  Volume: 388.875
  Hydrophobic surface: 557.602  Hydrophilic surface: 157.43
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.