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CHEMDIV-ZINC06810116

 MMsINC code: MMs01037791
Type: Neutral
Formula: C17H25N3O4S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(cc1)C(=O)N1CCNCC1
InChI:   InChI=1/C17H25N3O4S/c1-13-11-20(12-14(2)24-13)25(22,23)16-5-3-15(4-6-16)17(21)19-9-7-18-8-10-19/h3-6,13-14,18H,7-12H2,1-2H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.47 g/mol  logS: -2.20026  SlogP: 0.5299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147691  Sterimol/B1: 2.44105  Sterimol/B2: 5.08589  Sterimol/B3: 5.21869
  Sterimol/B4: 6.21377  Sterimol/L: 14.4064 
 
 Surface and Volume Properties
  Accessible surface: 568.047  Positive charged surface: 404.398  Negative charged surface: 163.649  Volume: 336.375
  Hydrophobic surface: 407.687  Hydrophilic surface: 160.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01037792
CHEMDIV-ZINC06810116