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PUBCHEM-ZINC05996393

 MMsINC code: MMs03480395
Type: Ionized
Formula: C9H12NO5S-
SMILES:   S(OC(CNC)c1cc(O)ccc1)(=O)(=O)[O-]
InChI:   InChI=1/C9H13NO5S/c1-10-6-9(15-16(12,13)14)7-3-2-4-8(11)5-7/h2-5,9-11H,6H2,1H3,(H,12,13,14)/p-1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.263 g/mol  logS: -1.11006  SlogP: 0.225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203268  Sterimol/B1: 2.30792  Sterimol/B2: 2.9746  Sterimol/B3: 4.89741
  Sterimol/B4: 6.97626  Sterimol/L: 11.8229 
 
 Surface and Volume Properties
  Accessible surface: 424.4  Positive charged surface: 225.686  Negative charged surface: 198.714  Volume: 203.5
  Hydrophobic surface: 250.824  Hydrophilic surface: 173.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03480394
PUBCHEM-ZINC05996393