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COMGENEX-ZINC04560518

 MMsINC code: MMs01146120
Type: Neutral
Formula: C15H23N3O4S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCC(OCC)=O)CCC)C
InChI:   InChI=1/C15H23N3O4S/c1-4-8-18(13(20)6-7-14(21)22-5-2)9-12(19)17-15-16-11(3)10-23-15/h10H,4-9H2,1-3H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=39.0951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.432 g/mol  logS: -2.46651  SlogP: 1.97192  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0455011  Sterimol/B1: 2.35273  Sterimol/B2: 2.77847  Sterimol/B3: 4.54965
  Sterimol/B4: 9.78937  Sterimol/L: 19.9299 
 
 Surface and Volume Properties
  Accessible surface: 640.433  Positive charged surface: 429.128  Negative charged surface: 211.305  Volume: 324.125
  Hydrophobic surface: 460.012  Hydrophilic surface: 180.421
 
 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: no related molecules available.