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IBS-ZINC00549982

 MMsINC code: MMs01753780
Type: Neutral
Formula: C10H14N2O3S
SMILES:   S=C1NC(=O)C(C(C(OCC)=O)C)=C(N1)C
InChI:   InChI=1/C10H14N2O3S/c1-4-15-9(14)5(2)7-6(3)11-10(16)12-8(7)13/h5H,4H2,1-3H3,(H2,11,12,13,16)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=6.71937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.299 g/mol  logS: -2.78283  SlogP: 0.4639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149939  Sterimol/B1: 3.18385  Sterimol/B2: 4.19071  Sterimol/B3: 4.19937
  Sterimol/B4: 4.72457  Sterimol/L: 14.6034 
 
 Surface and Volume Properties
  Accessible surface: 455.885  Positive charged surface: 263.232  Negative charged surface: 192.653  Volume: 218.125
  Hydrophobic surface: 231.053  Hydrophilic surface: 224.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.