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NCID-ZINC05850994

 MMsINC code: MMs02507884
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-/m0/s1

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Potential Energy
Epot(MMFF94)=74.3585 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: 0.086151  Sterimol/B1: 2.56689  Sterimol/B2: 2.83739  Sterimol/B3: 3.20483
  Sterimol/B4: 6.26688  Sterimol/L: 11.9457 
 
 Surface and Volume Properties
  Accessible surface: 376.313  Positive charged surface: 242.465  Negative charged surface: 133.848  Volume: 176.25
  Hydrophobic surface: 263.468  Hydrophilic surface: 112.845
 
 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.