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COMGENEX-ZINC04560211

 MMsINC code: MMs01146058
Type: Neutral
Formula: C18H31N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)CCCCCC)CCCCC)C
InChI:   InChI=1/C18H31N3O2S/c1-4-6-8-9-11-17(23)21(12-10-7-5-2)14-16(22)20-18-19-13-15(3)24-18/h13H,4-12,14H2,1-3H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=35.8109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.531 g/mol  logS: -5.26774  SlogP: 4.37922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577667  Sterimol/B1: 2.39008  Sterimol/B2: 3.37593  Sterimol/B3: 4.14534
  Sterimol/B4: 12.5969  Sterimol/L: 19.5921 
 
 Surface and Volume Properties
  Accessible surface: 710.94  Positive charged surface: 520.931  Negative charged surface: 190.009  Volume: 368.75
  Hydrophobic surface: 574.891  Hydrophilic surface: 136.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.