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CHEMBRIDGE-ZINC04819957

 MMsINC code: MMs00791923
Type: Ionized
Formula: C11H7N2O3S-
SMILES:   S1\C(=C\c2cc(ccc2)C(=O)[O-])\C(=O)NC1=N
InChI:   InChI=1/C11H8N2O3S/c12-11-13-9(14)8(17-11)5-6-2-1-3-7(4-6)10(15)16/h1-5H,(H,15,16)(H2,12,13,14)/p-1/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.254 g/mol  logS: -3.52127  SlogP: 0.18877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433468  Sterimol/B1: 2.51505  Sterimol/B2: 2.54509  Sterimol/B3: 3.34194
  Sterimol/B4: 6.10473  Sterimol/L: 14.6368 
 
 Surface and Volume Properties
  Accessible surface: 424.406  Positive charged surface: 187.194  Negative charged surface: 237.212  Volume: 207.625
  Hydrophobic surface: 157.556  Hydrophilic surface: 266.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00791922
CHEMBRIDGE-ZINC04819957