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CHEMDIV-ZINC05005046

 MMsINC code: MMs00977772
Type: Neutral
Formula: C19H25N3O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccc(OCC)cc1)c1c(noc1C)C
InChI:   InChI=1/C19H25N3O5S/c1-4-26-17-9-7-16(8-10-17)20-19(23)15-6-5-11-22(12-15)28(24,25)18-13(2)21-27-14(18)3/h7-10,15H,4-6,11-12H2,1-3H3,(H,20,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.491 g/mol  logS: -3.25445  SlogP: 2.72954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506084  Sterimol/B1: 3.95899  Sterimol/B2: 4.02215  Sterimol/B3: 5.05379
  Sterimol/B4: 5.4449  Sterimol/L: 20.0964 
 
 Surface and Volume Properties
  Accessible surface: 650.135  Positive charged surface: 396.37  Negative charged surface: 253.765  Volume: 369.25
  Hydrophobic surface: 513.142  Hydrophilic surface: 136.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.