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COMGENEX-ZINC04590866

 MMsINC code: MMs01150603
Type: Neutral
Formula: C19H31N3O4S
SMILES:   s1cc(nc1CN(C(=O)CCC(OCC)=O)CCCC)C(=O)NCCCC
InChI:   InChI=1/C19H31N3O4S/c1-4-7-11-20-19(25)15-14-27-16(21-15)13-22(12-8-5-2)17(23)9-10-18(24)26-6-3/h14H,4-13H2,1-3H3,(H,20,25)

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Potential Energy
Epot(MMFF94)=23.7274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.54 g/mol  logS: -3.01314  SlogP: 3.4114  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0543789  Sterimol/B1: 2.5058  Sterimol/B2: 5.06046  Sterimol/B3: 7.11815
  Sterimol/B4: 8.4142  Sterimol/L: 18.7181 
 
 Surface and Volume Properties
  Accessible surface: 769.951  Positive charged surface: 542.471  Negative charged surface: 227.48  Volume: 395
  Hydrophobic surface: 580.647  Hydrophilic surface: 189.304
 
 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.