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COMGENEX-ZINC04733384

 MMsINC code: MMs01156109
Type: Neutral
Formula: C17H27N3O4S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCC(OCC)=O)CCC(C)C)C
InChI:   InChI=1/C17H27N3O4S/c1-5-24-16(23)7-6-15(22)20(9-8-12(2)3)10-14(21)19-17-18-13(4)11-25-17/h11-12H,5-10H2,1-4H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=46.8361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.486 g/mol  logS: -3.49695  SlogP: 2.60802  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0536343  Sterimol/B1: 2.41498  Sterimol/B2: 3.56203  Sterimol/B3: 3.95737
  Sterimol/B4: 10.9762  Sterimol/L: 19.7708 
 
 Surface and Volume Properties
  Accessible surface: 694.601  Positive charged surface: 465.146  Negative charged surface: 229.455  Volume: 358.125
  Hydrophobic surface: 494.466  Hydrophilic surface: 200.135
 
 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.