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CHEMBRIDGE-ZINC05016007

 MMsINC code: MMs00827061
Type: Ionized
Formula: C16H16NO4S-
SMILES:   S(C1CC(=O)N(C1=O)C1CCCC1)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C16H17NO4S/c18-14-9-13(15(19)17(14)10-5-1-2-6-10)22-12-8-4-3-7-11(12)16(20)21/h3-4,7-8,10,13H,1-2,5-6,9H2,(H,20,21)/p-1/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -4.0767  SlogP: 1.2123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235187  Sterimol/B1: 3.18114  Sterimol/B2: 3.30217  Sterimol/B3: 5.78885
  Sterimol/B4: 7.14756  Sterimol/L: 11.7724 
 
 Surface and Volume Properties
  Accessible surface: 496.366  Positive charged surface: 283.126  Negative charged surface: 213.24  Volume: 287.375
  Hydrophobic surface: 357.557  Hydrophilic surface: 138.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00827060
CHEMBRIDGE-ZINC05016007