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ASINEX-ZINC04616892

 MMsINC code: MMs00356469
Type: Neutral
Formula: C8H11NO4S
SMILES:   S1CCC(NC(=O)C(OCC)=O)C1=O
InChI:   InChI=1/C8H11NO4S/c1-2-13-7(11)6(10)9-5-3-4-14-8(5)12/h5H,2-4H2,1H3,(H,9,10)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=45.8208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.245 g/mol  logS: -2.22829  SlogP: -0.3022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436055  Sterimol/B1: 2.57482  Sterimol/B2: 3.4212  Sterimol/B3: 3.42348
  Sterimol/B4: 3.57542  Sterimol/L: 14.3698 
 
 Surface and Volume Properties
  Accessible surface: 419.443  Positive charged surface: 253.523  Negative charged surface: 165.92  Volume: 186.75
  Hydrophobic surface: 213.167  Hydrophilic surface: 206.276
 
 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.