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PUBCHEM-ZINC06933528

 MMsINC code: MMs03906792
Type: Ionized
Formula: C16H11N2O4S-
SMILES:   S1\C(=C\c2oc(cc2)-c2cccc(C(=O)[O-])c2C)\C(=O)N=C1N
InChI:   InChI=1/C16H12N2O4S/c1-8-10(3-2-4-11(8)15(20)21)12-6-5-9(22-12)7-13-14(19)18-16(17)23-13/h2-7H,1H3,(H,20,21)(H2,17,18,19)/p-1/b13-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.34 g/mol  logS: -6.14194  SlogP: 1.54752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138368  Sterimol/B1: 2.22623  Sterimol/B2: 4.27834  Sterimol/B3: 6.07513
  Sterimol/B4: 6.22331  Sterimol/L: 15.3051 
 
 Surface and Volume Properties
  Accessible surface: 532.458  Positive charged surface: 263.06  Negative charged surface: 269.398  Volume: 282.625
  Hydrophobic surface: 276.41  Hydrophilic surface: 256.048
 
 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:


MMs03906791
PUBCHEM-ZINC06933528