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OTAVA-ZINC05413205

 MMsINC code: MMs02596748
Type: Neutral
Formula: C17H28N2O5S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)CN(CCOC)CCOC
InChI:   InChI=1/C17H28N2O5S/c1-6-24-17(21)15-12(2)13(3)25-16(15)18-14(20)11-19(7-9-22-4)8-10-23-5/h6-11H2,1-5H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=117.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.486 g/mol  logS: -2.91795  SlogP: 2.07494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914882  Sterimol/B1: 2.34106  Sterimol/B2: 4.00357  Sterimol/B3: 4.26423
  Sterimol/B4: 10.0896  Sterimol/L: 14.7192 
 
 Surface and Volume Properties
  Accessible surface: 695.902  Positive charged surface: 545.862  Negative charged surface: 150.041  Volume: 360.875
  Hydrophobic surface: 615.204  Hydrophilic surface: 80.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02596749
OTAVA-ZINC05413205