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NANOSIN-ZINC04587146

 MMsINC code: MMs02207870
Type: Neutral
Formula: C13H11ClN2O2S
SMILES:   Clc1sc(cc1)/C(=N\Nc1ccc(cc1)C(O)=O)/C
InChI:   InChI=1/C13H11ClN2O2S/c1-8(11-6-7-12(14)19-11)15-16-10-4-2-9(3-5-10)13(17)18/h2-7,16H,1H3,(H,17,18)/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.762 g/mol  logS: -4.13469  SlogP: 3.9358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0036512  Sterimol/B1: 1.97282  Sterimol/B2: 2.19267  Sterimol/B3: 2.51203
  Sterimol/B4: 6.95742  Sterimol/L: 17.2975 
 
 Surface and Volume Properties
  Accessible surface: 511.418  Positive charged surface: 221.928  Negative charged surface: 289.489  Volume: 254.375
  Hydrophobic surface: 393.858  Hydrophilic surface: 117.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02207871
NANOSIN-ZINC04587146