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NIH-ZINC01110346

 MMsINC code: MMs02522904
Type: Neutral
Formula: C18H28N2O4S
SMILES:   S(=O)(=O)(NCC(C)C)c1ccc(cc1)CCC(=O)NCC1OCCC1
InChI:   InChI=1/C18H28N2O4S/c1-14(2)12-20-25(22,23)17-8-5-15(6-9-17)7-10-18(21)19-13-16-4-3-11-24-16/h5-6,8-9,14,16,20H,3-4,7,10-13H2,1-2H3,(H,19,21)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.498 g/mol  logS: -2.73815  SlogP: 1.84867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320111  Sterimol/B1: 1.969  Sterimol/B2: 3.61901  Sterimol/B3: 5.63323
  Sterimol/B4: 5.67507  Sterimol/L: 21.6556 
 
 Surface and Volume Properties
  Accessible surface: 677.081  Positive charged surface: 458.949  Negative charged surface: 218.132  Volume: 355.625
  Hydrophobic surface: 505.172  Hydrophilic surface: 171.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.