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NCID-ZINC01625651

 MMsINC code: MMs02272315
Type: Neutral
Formula: C8H13NO4S
SMILES:   S(\C=C\C(OCC)=O)CC(N)C(O)=O
InChI:   InChI=1/C8H13NO4S/c1-2-13-7(10)3-4-14-5-6(9)8(11)12/h3-4,6H,2,5,9H2,1H3,(H,11,12)/b4-3+/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=29.5996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.261 g/mol  logS: -1.27757  SlogP: 0.2083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267781  Sterimol/B1: 2.76811  Sterimol/B2: 2.95765  Sterimol/B3: 3.48103
  Sterimol/B4: 3.71126  Sterimol/L: 15.8872 
 
 Surface and Volume Properties
  Accessible surface: 451.776  Positive charged surface: 276.893  Negative charged surface: 174.882  Volume: 198.25
  Hydrophobic surface: 208.891  Hydrophilic surface: 242.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.