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PUBCHEM-ZINC06493542

 MMsINC code: MMs03766594
Type: Ionized
Formula: C15H15N2O3S-
SMILES:   S(Cc1ccc(cc1)C(=O)[O-])C=1NC(=O)C(CC)=C(N=1)C
InChI:   InChI=1/C15H16N2O3S/c1-3-12-9(2)16-15(17-13(12)18)21-8-10-4-6-11(7-5-10)14(19)20/h4-7H,3,8H2,1-2H3,(H,19,20)(H,16,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.48204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -4.55052  SlogP: 1.7195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055436  Sterimol/B1: 2.8349  Sterimol/B2: 4.092  Sterimol/B3: 4.46033
  Sterimol/B4: 4.5309  Sterimol/L: 18.09 
 
 Surface and Volume Properties
  Accessible surface: 536.229  Positive charged surface: 294.842  Negative charged surface: 241.387  Volume: 279.25
  Hydrophobic surface: 316.375  Hydrophilic surface: 219.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03766593
PUBCHEM-ZINC06493542