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NCID-ZINC06003461

 MMsINC code: MMs02514936
Type: Neutral
Formula: C14H16N2O4S
SMILES:   S(=O)(CCOCN1C=C(C)C(=O)NC1=O)c1ccccc1
InChI:   InChI=1/C14H16N2O4S/c1-11-9-16(14(18)15-13(11)17)10-20-7-8-21(19)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,15,17,18)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=18.4726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.358 g/mol  logS: -2.25666  SlogP: 1.2239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992098  Sterimol/B1: 2.32324  Sterimol/B2: 2.65854  Sterimol/B3: 5.80518
  Sterimol/B4: 6.21006  Sterimol/L: 16.0962 
 
 Surface and Volume Properties
  Accessible surface: 547.412  Positive charged surface: 337.602  Negative charged surface: 209.81  Volume: 276
  Hydrophobic surface: 368.333  Hydrophilic surface: 179.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.