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PUBCHEM-ZINC05134600

 MMsINC code: MMs03209583
Type: Neutral
Formula: C8H13NO3S
SMILES:   SCC1CCCN(CC(O)=O)C1=O
InChI:   InChI=1/C8H13NO3S/c10-7(11)4-9-3-1-2-6(5-13)8(9)12/h6,13H,1-5H2,(H,10,11)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=36.2164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.262 g/mol  logS: -0.95028  SlogP: 0.2394  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160819  Sterimol/B1: 2.42937  Sterimol/B2: 2.99247  Sterimol/B3: 3.2953
  Sterimol/B4: 7.03775  Sterimol/L: 10.6241 
 
 Surface and Volume Properties
  Accessible surface: 382.767  Positive charged surface: 266.364  Negative charged surface: 116.403  Volume: 181.75
  Hydrophobic surface: 221.712  Hydrophilic surface: 161.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03209584
PUBCHEM-ZINC05134600