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ASINEX-ZINC03866013

 MMsINC code: MMs00290832
Type: Neutral
Formula: C5H11NO3S
SMILES:   S1(=O)(=O)CC(NC)C(O)C1
InChI:   InChI=1/C5H11NO3S/c1-6-4-2-10(8,9)3-5(4)7/h4-7H,2-3H2,1H3/t4-,5+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.213 g/mol  logS: 0.58505  SlogP: -1.6363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219588  Sterimol/B1: 2.86999  Sterimol/B2: 3.36412  Sterimol/B3: 3.69988
  Sterimol/B4: 4.08067  Sterimol/L: 9.60093 
 
 Surface and Volume Properties
  Accessible surface: 325.896  Positive charged surface: 220.122  Negative charged surface: 105.774  Volume: 140
  Hydrophobic surface: 188.54  Hydrophilic surface: 137.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.