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NCID-ZINC01764633

 MMsINC code: MMs02369083
Type: Ionized
Formula: C9H12NO5S2-
SMILES:   S(=O)([O-])(=[NH])C(S(Oc1ccccc1)(=O)=O)CC
InChI:   InChI=1/C9H12NO5S2/c1-2-9(16(10,11)12)17(13,14)15-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H-,10,11,12)/q-1/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.329 g/mol  logS: -2.28954  SlogP: 0.744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23632  Sterimol/B1: 2.17467  Sterimol/B2: 4.04666  Sterimol/B3: 4.36969
  Sterimol/B4: 5.94622  Sterimol/L: 11.6886 
 
 Surface and Volume Properties
  Accessible surface: 429.397  Positive charged surface: 195.785  Negative charged surface: 233.611  Volume: 221.625
  Hydrophobic surface: 271.317  Hydrophilic surface: 158.08
 
 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:


MMs02369082
NCID-ZINC01764633