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OTAVA-ZINC01930757

 MMsINC code: MMs02568666
Type: Neutral
Formula: C17H28N2O3S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)CN(CCC)CCC
InChI:   InChI=1/C17H28N2O3S/c1-6-9-19(10-7-2)11-14(20)18-16-15(17(21)22-8-3)12(4)13(5)23-16/h6-11H2,1-5H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.488 g/mol  logS: -3.69063  SlogP: 3.60214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140378  Sterimol/B1: 2.54726  Sterimol/B2: 4.01658  Sterimol/B3: 6.97986
  Sterimol/B4: 8.16653  Sterimol/L: 15.2931 
 
 Surface and Volume Properties
  Accessible surface: 666.768  Positive charged surface: 455.298  Negative charged surface: 211.47  Volume: 343.875
  Hydrophobic surface: 537.828  Hydrophilic surface: 128.94
 
 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


MMs02568667
OTAVA-ZINC01930757