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PUBCHEM-ZINC06453261

 MMsINC code: MMs03741817
Type: Ionized
Formula: C14H16NO5S-
SMILES:   s1ccc(C(OC)=O)c1NC(=O)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C14H17NO5S/c1-20-14(19)10-6-7-21-12(10)15-11(16)8-4-2-3-5-9(8)13(17)18/h6-9H,2-5H2,1H3,(H,15,16)(H,17,18)/p-1/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.35 g/mol  logS: -3.28578  SlogP: 1.0295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124333  Sterimol/B1: 2.22312  Sterimol/B2: 4.33326  Sterimol/B3: 4.4213
  Sterimol/B4: 7.50808  Sterimol/L: 14.3204 
 
 Surface and Volume Properties
  Accessible surface: 519.452  Positive charged surface: 319.422  Negative charged surface: 200.03  Volume: 272.25
  Hydrophobic surface: 395.365  Hydrophilic surface: 124.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03741816
PUBCHEM-ZINC06453261