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PUBCHEM-ZINC01529885

 MMsINC code: MMs02813122
Type: Ionized
Formula: C10H12NO6S-
SMILES:   S(Oc1ccc(cc1)CC(N)C(OC)=O)(=O)(=O)[O-]
InChI:   InChI=1/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/p-1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.273 g/mol  logS: -1.77381  SlogP: -0.43163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516311  Sterimol/B1: 2.56562  Sterimol/B2: 2.86024  Sterimol/B3: 3.05149
  Sterimol/B4: 6.00567  Sterimol/L: 15.2588 
 
 Surface and Volume Properties
  Accessible surface: 468.216  Positive charged surface: 254.621  Negative charged surface: 213.595  Volume: 225
  Hydrophobic surface: 254.019  Hydrophilic surface: 214.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  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:


MMs02813121
PUBCHEM-ZINC01529885