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CHEMBLOCK-ZINC00143077

 MMsINC code: MMs00501863
Type: Neutral
Formula: C11H8N2O3S
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)

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Potential Energy
Epot(MMFF94)=53.2502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.262 g/mol  logS: -2.79564  SlogP: 2.0936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307789  Sterimol/B1: 2.50941  Sterimol/B2: 2.82797  Sterimol/B3: 2.96263
  Sterimol/B4: 7.24034  Sterimol/L: 13.5633 
 
 Surface and Volume Properties
  Accessible surface: 430.358  Positive charged surface: 239.915  Negative charged surface: 190.443  Volume: 209.125
  Hydrophobic surface: 286.482  Hydrophilic surface: 143.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00501864
CHEMBLOCK-ZINC00143077