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PUBCHEM-ZINC06096481

 MMsINC code: MMs03542577
Type: Ionized
Formula: C13H13NO5S-2
SMILES:   S(Cc1ccccc1)CC(NC(=O)CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C13H15NO5S/c15-11(6-12(16)17)14-10(13(18)19)8-20-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)(H,16,17)(H,18,19)/p-2/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=45.3387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.315 g/mol  logS: -2.91739  SlogP: -1.4391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657514  Sterimol/B1: 3.06713  Sterimol/B2: 3.48793  Sterimol/B3: 4.46574
  Sterimol/B4: 6.89219  Sterimol/L: 15.2149 
 
 Surface and Volume Properties
  Accessible surface: 527.897  Positive charged surface: 251.327  Negative charged surface: 276.57  Volume: 260.5
  Hydrophobic surface: 282.812  Hydrophilic surface: 245.085
 
 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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MMs03542576
PUBCHEM-ZINC06096481