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PUBCHEM-ZINC06130647

 MMsINC code: MMs03551398
Type: Ionized
Formula: C16H14NO3S-
SMILES:   s1c(C)c(C)c(C(=O)[O-])c1NC(=O)\C=C/c1ccccc1
InChI:   InChI=1/C16H15NO3S/c1-10-11(2)21-15(14(10)16(19)20)17-13(18)9-8-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,17,18)(H,19,20)/p-1/b9-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -4.52941  SlogP: 2.38034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360048  Sterimol/B1: 3.25523  Sterimol/B2: 3.30423  Sterimol/B3: 4.65853
  Sterimol/B4: 5.12242  Sterimol/L: 15.7265 
 
 Surface and Volume Properties
  Accessible surface: 530.38  Positive charged surface: 279.301  Negative charged surface: 251.079  Volume: 280
  Hydrophobic surface: 427.754  Hydrophilic surface: 102.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03551397
PUBCHEM-ZINC06130647