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COMGENEX-ZINC06773532

 MMsINC code: MMs01205455
Type: Neutral
Formula: C17H24N2O3S
SMILES:   s1cccc1C(=O)N1C(COC12CCCCC2)C(=O)NCCC
InChI:   InChI=1/C17H24N2O3S/c1-2-10-18-15(20)13-12-22-17(8-4-3-5-9-17)19(13)16(21)14-7-6-11-23-14/h6-7,11,13H,2-5,8-10,12H2,1H3,(H,18,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=218.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.456 g/mol  logS: -3.75182  SlogP: 2.7757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951929  Sterimol/B1: 3.41366  Sterimol/B2: 4.21189  Sterimol/B3: 4.33643
  Sterimol/B4: 6.64529  Sterimol/L: 15.3132 
 
 Surface and Volume Properties
  Accessible surface: 536.867  Positive charged surface: 379.531  Negative charged surface: 157.337  Volume: 315
  Hydrophobic surface: 477.498  Hydrophilic surface: 59.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.