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NCID-ZINC05699472

 MMsINC code: MMs02486239
Type: Ionized
Formula: C12H14NO5S-
SMILES:   S(=O)(=O)(N1CC(O)CC1C(=O)[O-])Cc1ccccc1
InChI:   InChI=1/C12H15NO5S/c14-10-6-11(12(15)16)13(7-10)19(17,18)8-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2,(H,15,16)/p-1/t10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.312 g/mol  logS: -1.64684  SlogP: -1.0321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566395  Sterimol/B1: 2.85541  Sterimol/B2: 3.62468  Sterimol/B3: 3.66574
  Sterimol/B4: 5.04155  Sterimol/L: 14.3597 
 
 Surface and Volume Properties
  Accessible surface: 464.265  Positive charged surface: 253.663  Negative charged surface: 210.603  Volume: 242
  Hydrophobic surface: 291.361  Hydrophilic surface: 172.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02486238
NCID-ZINC05699472