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ENAMINE-ZINC04218846

 MMsINC code: MMs01535894
Type: Neutral
Formula: C10H11NO4S
SMILES:   S1CC(N(C(=O)C)C1c1occc1)C(O)=O
InChI:   InChI=1/C10H11NO4S/c1-6(12)11-7(10(13)14)5-16-9(11)8-3-2-4-15-8/h2-4,7,9H,5H2,1H3,(H,13,14)/t7-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=43.1395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.267 g/mol  logS: -2.20124  SlogP: 1.4222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131778  Sterimol/B1: 2.48823  Sterimol/B2: 3.13898  Sterimol/B3: 3.62768
  Sterimol/B4: 6.92379  Sterimol/L: 12.6263 
 
 Surface and Volume Properties
  Accessible surface: 412.968  Positive charged surface: 217.506  Negative charged surface: 195.462  Volume: 206.5
  Hydrophobic surface: 265.524  Hydrophilic surface: 147.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01535895
ENAMINE-ZINC04218846