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NCID-ZINC01677513

 MMsINC code: MMs02312491
Type: Ionized
Formula: C12H14NO4S-
SMILES:   S(Cc1ccccc1)C(=O)NC(C(O)C)C(=O)[O-]
InChI:   InChI=1/C12H15NO4S/c1-8(14)10(11(15)16)13-12(17)18-7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,13,17)(H,15,16)/p-1/t8-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=28.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.313 g/mol  logS: -2.95981  SlogP: 0.3951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469112  Sterimol/B1: 2.67886  Sterimol/B2: 2.91765  Sterimol/B3: 4.30704
  Sterimol/B4: 4.67031  Sterimol/L: 15.9585 
 
 Surface and Volume Properties
  Accessible surface: 497.536  Positive charged surface: 267.274  Negative charged surface: 230.262  Volume: 244.75
  Hydrophobic surface: 287.733  Hydrophilic surface: 209.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02312490
NCID-ZINC01677513