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PUBCHEM-ZINC06206205

 MMsINC code: MMs03613944
Type: Neutral
Formula: C14H18N2O4S
SMILES:   S(CC(=O)Nc1ccc(NC(=O)C)cc1)CC(OCC)=O
InChI:   InChI=1/C14H18N2O4S/c1-3-20-14(19)9-21-8-13(18)16-12-6-4-11(5-7-12)15-10(2)17/h4-7H,3,8-9H2,1-2H3,(H,15,17)(H,16,18)

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Potential Energy
Epot(MMFF94)=84.8609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.374 g/mol  logS: -3.52368  SlogP: 1.8798  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0184238  Sterimol/B1: 2.94966  Sterimol/B2: 2.98989  Sterimol/B3: 3.4673
  Sterimol/B4: 4.43638  Sterimol/L: 21.8588 
 
 Surface and Volume Properties
  Accessible surface: 597.273  Positive charged surface: 387.509  Negative charged surface: 209.764  Volume: 287.5
  Hydrophobic surface: 402.827  Hydrophilic surface: 194.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.