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CHEMSTAR-ZINC00078111

 MMsINC code: MMs01072771
Type: Ionized
Formula: C16H14NO3S-
SMILES:   s1c2c(CCCC2)c(C(=O)[O-])c1NC(=O)c1ccccc1
InChI:   InChI=1/C16H15NO3S/c18-14(10-6-2-1-3-7-10)17-15-13(16(19)20)11-8-4-5-9-12(11)21-15/h1-3,6-7H,4-5,8-9H2,(H,17,18)(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -4.63854  SlogP: 2.24264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195904  Sterimol/B1: 2.83257  Sterimol/B2: 2.8359  Sterimol/B3: 4.45041
  Sterimol/B4: 4.65057  Sterimol/L: 16.1314 
 
 Surface and Volume Properties
  Accessible surface: 509.993  Positive charged surface: 294.727  Negative charged surface: 215.265  Volume: 272
  Hydrophobic surface: 402.804  Hydrophilic surface: 107.189
 
 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:


MMs01072770
CHEMSTAR-ZINC00078111