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PUBCHEM-ZINC06450144

 MMsINC code: MMs03739362
Type: Neutral
Formula: C16H22N2O4S
SMILES:   s1c(ccc1C)C(=O)NCC(OC(C(=O)NC1CCCC1)C)=O
InChI:   InChI=1/C16H22N2O4S/c1-10-7-8-13(23-10)16(21)17-9-14(19)22-11(2)15(20)18-12-5-3-4-6-12/h7-8,11-12H,3-6,9H2,1-2H3,(H,17,21)(H,18,20)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=46.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.428 g/mol  logS: -3.51494  SlogP: 1.77682  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.045445  Sterimol/B1: 2.41847  Sterimol/B2: 3.797  Sterimol/B3: 4.30376
  Sterimol/B4: 6.38164  Sterimol/L: 20.1258 
 
 Surface and Volume Properties
  Accessible surface: 629.13  Positive charged surface: 390.228  Negative charged surface: 238.902  Volume: 318.375
  Hydrophobic surface: 488.118  Hydrophilic surface: 141.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.