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CHEMBLOCK-ZINC00143077

 MMsINC code: MMs00501864
Type: Ionized
Formula: C11H7N2O3S-
SMILES:   s1ccnc1NC(=O)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C11H8N2O3S/c14-9(13-11-12-5-6-17-11)7-3-1-2-4-8(7)10(15)16/h1-6H,(H,15,16)(H,12,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.254 g/mol  logS: -3.05609  SlogP: 0.7589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116487  Sterimol/B1: 2.18702  Sterimol/B2: 2.63959  Sterimol/B3: 2.97902
  Sterimol/B4: 6.26693  Sterimol/L: 13.8226 
 
 Surface and Volume Properties
  Accessible surface: 419.186  Positive charged surface: 196.97  Negative charged surface: 222.215  Volume: 209.125
  Hydrophobic surface: 288.21  Hydrophilic surface: 130.976
 
 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:


MMs00501863
CHEMBLOCK-ZINC00143077