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ACROSORGANICS-ZINC02149917

 MMsINC code: MMs00012969
Type: Neutral
Formula: C8H15NO3S
SMILES:   S(CCC(NC(=O)C)C(O)=O)CC
InChI:   InChI=1/C8H15NO3S/c1-3-13-5-4-7(8(11)12)9-6(2)10/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.278 g/mol  logS: -1.28717  SlogP: 0.7189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584838  Sterimol/B1: 2.65349  Sterimol/B2: 3.41811  Sterimol/B3: 4.54853
  Sterimol/B4: 5.39166  Sterimol/L: 12.9594 
 
 Surface and Volume Properties
  Accessible surface: 440.339  Positive charged surface: 283.852  Negative charged surface: 156.487  Volume: 195.75
  Hydrophobic surface: 252.282  Hydrophilic surface: 188.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00012970
ACROSORGANICS-ZINC02149917