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NCID-ZINC01636742

 MMsINC code: MMs02279979
Type: Neutral
Formula: C15H18N2O4S
SMILES:   S=C(Nc1ccccc1)NC=C(C(OCC)=O)C(OCC)=O
InChI:   InChI=1/C15H18N2O4S/c1-3-20-13(18)12(14(19)21-4-2)10-16-15(22)17-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H2,16,17,22)

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Potential Energy
Epot(MMFF94)=88.6408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.385 g/mol  logS: -4.39775  SlogP: 1.9831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263932  Sterimol/B1: 2.54548  Sterimol/B2: 2.84638  Sterimol/B3: 3.52849
  Sterimol/B4: 7.29664  Sterimol/L: 18.0202 
 
 Surface and Volume Properties
  Accessible surface: 583.294  Positive charged surface: 359.473  Negative charged surface: 223.82  Volume: 301.75
  Hydrophobic surface: 394.048  Hydrophilic surface: 189.246
 
 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.