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CHEMSTAR-ZINC01081153

 MMsINC code: MMs01077234
Type: Neutral
Formula: C8H8ClN3O4S
SMILES:   ClCC(=O)Nc1scc(n1)/C(=N\OC)/C(O)=O
InChI:   InChI=1/C8H8ClN3O4S/c1-16-12-6(7(14)15)4-3-17-8(10-4)11-5(13)2-9/h3H,2H2,1H3,(H,14,15)(H,10,11,13)/b12-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.688 g/mol  logS: -2.50484  SlogP: 0.7555  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0110154  Sterimol/B1: 2.38484  Sterimol/B2: 2.502  Sterimol/B3: 2.56782
  Sterimol/B4: 7.0383  Sterimol/L: 14.9307 
 
 Surface and Volume Properties
  Accessible surface: 473.943  Positive charged surface: 268.94  Negative charged surface: 205.003  Volume: 215.25
  Hydrophobic surface: 218.67  Hydrophilic surface: 255.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01077235
CHEMSTAR-ZINC01081153