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PUBCHEM-ZINC02044407

 MMsINC code: MMs02864374
Type: Neutral
Formula: C12H16N2O3S
SMILES:   S(CC(NC(=O)C)C(OC)=O)c1ccc(N)cc1
InChI:   InChI=1/C12H16N2O3S/c1-8(15)14-11(12(16)17-2)7-18-10-5-3-9(13)4-6-10/h3-6,11H,7,13H2,1-2H3,(H,14,15)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=68.1136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.337 g/mol  logS: -2.71526  SlogP: 1.0386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088072  Sterimol/B1: 2.16599  Sterimol/B2: 2.56247  Sterimol/B3: 4.59095
  Sterimol/B4: 8.74682  Sterimol/L: 14.4792 
 
 Surface and Volume Properties
  Accessible surface: 509.424  Positive charged surface: 340.694  Negative charged surface: 168.73  Volume: 250.625
  Hydrophobic surface: 351.626  Hydrophilic surface: 157.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.