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CHEMBLOCK-ZINC04721898

 MMsINC code: MMs00573508
Type: Neutral
Formula: C16H22N2O5S
SMILES:   s1c(C(=O)C)c(C)c(C(OCC)=O)c1NC(=O)CN1CCOCC1
InChI:   InChI=1/C16H22N2O5S/c1-4-23-16(21)13-10(2)14(11(3)19)24-15(13)17-12(20)9-18-5-7-22-8-6-18/h4-9H2,1-3H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=113.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.427 g/mol  logS: -3.07595  SlogP: 1.70652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598033  Sterimol/B1: 2.37634  Sterimol/B2: 2.49286  Sterimol/B3: 4.89451
  Sterimol/B4: 11.2455  Sterimol/L: 15.1796 
 
 Surface and Volume Properties
  Accessible surface: 615.443  Positive charged surface: 434.525  Negative charged surface: 180.918  Volume: 323.375
  Hydrophobic surface: 487.038  Hydrophilic surface: 128.405
 
 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


MMs00573509
CHEMBLOCK-ZINC04721898