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IFLAB-ZINC04328802

 MMsINC code: MMs02042171
Type: Neutral
Formula: C17H25N3O6S
SMILES:   S(=O)(=O)(N1CCOC1CNC(=O)C(=O)NCC(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C17H25N3O6S/c1-12(2)10-18-16(21)17(22)19-11-15-20(8-9-26-15)27(23,24)14-6-4-13(25-3)5-7-14/h4-7,12,15H,8-11H2,1-3H3,(H,18,21)(H,19,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.468 g/mol  logS: -2.59692  SlogP: -0.0694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533305  Sterimol/B1: 2.11966  Sterimol/B2: 3.73162  Sterimol/B3: 4.66607
  Sterimol/B4: 7.8414  Sterimol/L: 21.5338 
 
 Surface and Volume Properties
  Accessible surface: 671.881  Positive charged surface: 458.159  Negative charged surface: 213.723  Volume: 358.125
  Hydrophobic surface: 475.511  Hydrophilic surface: 196.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.