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ENAMINE-ZINC03407713

 MMsINC code: MMs01423806
Type: Ionized
Formula: C12H11NO5S-2
SMILES:   S(C(CC(=O)[O-])C(=O)[O-])CC(=O)Nc1ccccc1
InChI:   InChI=1/C12H13NO5S/c14-10(13-8-4-2-1-3-5-8)7-19-9(12(17)18)6-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/p-2/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=44.5175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.288 g/mol  logS: -2.97335  SlogP: -1.3832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385264  Sterimol/B1: 2.98241  Sterimol/B2: 3.08073  Sterimol/B3: 4.41144
  Sterimol/B4: 5.25944  Sterimol/L: 14.3678 
 
 Surface and Volume Properties
  Accessible surface: 463.107  Positive charged surface: 206.759  Negative charged surface: 256.348  Volume: 240.375
  Hydrophobic surface: 256.886  Hydrophilic surface: 206.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs01423805
ENAMINE-ZINC03407713