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ENAMINE-ZINC06588911

 MMsINC code: MMs01679919
Type: Neutral
Formula: C19H28N2O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C19H28N2O3S/c1-14-6-5-7-18(15(14)2)20-19(22)16-8-10-17(11-9-16)25(23,24)21-12-3-4-13-21/h8-11,14-15,18H,3-7,12-13H2,1-2H3,(H,20,22)/t14-,15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.51 g/mol  logS: -4.18508  SlogP: 3.0256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710127  Sterimol/B1: 3.73401  Sterimol/B2: 3.76609  Sterimol/B3: 4.21263
  Sterimol/B4: 5.23265  Sterimol/L: 17.7488 
 
 Surface and Volume Properties
  Accessible surface: 623.587  Positive charged surface: 411.152  Negative charged surface: 212.435  Volume: 353.125
  Hydrophobic surface: 496.938  Hydrophilic surface: 126.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.