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CHEMBLOCK-ZINC03117188

 MMsINC code: MMs00536818
Type: Neutral
Formula: C16H20N2O6S
SMILES:   s1c2c(CCC2)c(C(OCC)=O)c1NC(=O)COC(=O)CNC(=O)C
InChI:   InChI=1/C16H20N2O6S/c1-3-23-16(22)14-10-5-4-6-11(10)25-15(14)18-12(20)8-24-13(21)7-17-9(2)19/h3-8H2,1-2H3,(H,17,19)(H,18,20)

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Potential Energy
Epot(MMFF94)=92.3486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.41 g/mol  logS: -3.42261  SlogP: 1.03124  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0213029  Sterimol/B1: 2.08385  Sterimol/B2: 2.50651  Sterimol/B3: 4.66912
  Sterimol/B4: 9.89314  Sterimol/L: 19.5623 
 
 Surface and Volume Properties
  Accessible surface: 665.248  Positive charged surface: 444.51  Negative charged surface: 220.738  Volume: 325.125
  Hydrophobic surface: 464.06  Hydrophilic surface: 201.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.