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NCID-ZINC01653532

 MMsINC code: MMs02292514
Type: Neutral
Formula: C8H11NO3S
SMILES:   S=C1N(C(=O)C)C(CC1)C(OC)=O
InChI:   InChI=1/C8H11NO3S/c1-5(10)9-6(8(11)12-2)3-4-7(9)13/h6H,3-4H2,1-2H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=74.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.246 g/mol  logS: -1.94577  SlogP: 0.4977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08645  Sterimol/B1: 2.56707  Sterimol/B2: 2.86377  Sterimol/B3: 3.20252
  Sterimol/B4: 6.2654  Sterimol/L: 11.9373 
 
 Surface and Volume Properties
  Accessible surface: 376.909  Positive charged surface: 243.381  Negative charged surface: 133.529  Volume: 176.25
  Hydrophobic surface: 263.734  Hydrophilic surface: 113.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.