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COMGENEX-ZINC04375947

 MMsINC code: MMs01134002
Type: Neutral
Formula: C17H27N3O3S
SMILES:   s1cccc1C(=O)\N=C(/OCC(C)C)\NCCCN1CCOCC1
InChI:   InChI=1/C17H27N3O3S/c1-14(2)13-23-17(19-16(21)15-5-3-12-24-15)18-6-4-7-20-8-10-22-11-9-20/h3,5,12,14H,4,6-11,13H2,1-2H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=38.4558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.487 g/mol  logS: -3.01847  SlogP: 2.2288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489119  Sterimol/B1: 2.65147  Sterimol/B2: 3.21537  Sterimol/B3: 4.50812
  Sterimol/B4: 11.2383  Sterimol/L: 16.2899 
 
 Surface and Volume Properties
  Accessible surface: 666.735  Positive charged surface: 474.668  Negative charged surface: 192.067  Volume: 347.625
  Hydrophobic surface: 555.874  Hydrophilic surface: 110.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01134003
COMGENEX-ZINC04375947