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NCID-ZINC01563558

 MMsINC code: MMs02225330
Type: Neutral
Formula: C8H13NO3S
SMILES:   S(C(=O)C)CC(NC(=O)C)C(=O)C
InChI:   InChI=1/C8H13NO3S/c1-5(10)8(9-6(2)11)4-13-7(3)12/h8H,4H2,1-3H3,(H,9,11)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=22.3695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.262 g/mol  logS: -1.49573  SlogP: 0.3598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816016  Sterimol/B1: 2.12852  Sterimol/B2: 2.8953  Sterimol/B3: 3.34819
  Sterimol/B4: 7.92713  Sterimol/L: 11.8691 
 
 Surface and Volume Properties
  Accessible surface: 420.788  Positive charged surface: 236.827  Negative charged surface: 183.961  Volume: 190.125
  Hydrophobic surface: 278.052  Hydrophilic surface: 142.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.