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PUBCHEM-ZINC05502362

 MMsINC code: MMs03289451
Type: Neutral
Formula: C10H14N2O3S
SMILES:   S=C1NC(=O)C(CC)=C(N1)CC(C(O)=O)C
InChI:   InChI=1/C10H14N2O3S/c1-3-6-7(4-5(2)9(14)15)11-10(16)12-8(6)13/h5H,3-4H2,1-2H3,(H,14,15)(H2,11,12,13,16)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=3.51012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.299 g/mol  logS: -2.44043  SlogP: 0.7656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190582  Sterimol/B1: 2.48913  Sterimol/B2: 2.50236  Sterimol/B3: 4.47312
  Sterimol/B4: 8.74599  Sterimol/L: 11.7394 
 
 Surface and Volume Properties
  Accessible surface: 431.945  Positive charged surface: 232.254  Negative charged surface: 199.691  Volume: 214.875
  Hydrophobic surface: 138.559  Hydrophilic surface: 293.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03289452
PUBCHEM-ZINC05502362