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IFLAB-ZINC04569412

 MMsINC code: MMs02059768
Type: Neutral
Formula: C16H23N3O6S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCCO)c1ccc(OC)cc1
InChI:   InChI=1/C16H23N3O6S/c1-25-13-4-6-14(7-5-13)26(23,24)19-9-2-3-12(19)11-18-16(22)15(21)17-8-10-20/h4-7,12,20H,2-3,8-11H2,1H3,(H,17,21)(H,18,22)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.441 g/mol  logS: -2.0438  SlogP: -0.927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709218  Sterimol/B1: 2.79517  Sterimol/B2: 2.98896  Sterimol/B3: 4.64748
  Sterimol/B4: 6.06391  Sterimol/L: 20.8925 
 
 Surface and Volume Properties
  Accessible surface: 640.529  Positive charged surface: 446.178  Negative charged surface: 194.352  Volume: 340.25
  Hydrophobic surface: 446.298  Hydrophilic surface: 194.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.