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CHEMSTAR-ZINC01081153

 MMsINC code: MMs01077235
Type: Ionized
Formula: C8H7ClN3O4S-
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)/p-1/b12-6+

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Potential Energy
Epot(MMFF94)=60.4287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.68 g/mol  logS: -2.76529  SlogP: -0.5792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.054838  Sterimol/B1: 2.57236  Sterimol/B2: 3.16897  Sterimol/B3: 3.96262
  Sterimol/B4: 6.28139  Sterimol/L: 14.3725 
 
 Surface and Volume Properties
  Accessible surface: 468.913  Positive charged surface: 223.385  Negative charged surface: 245.528  Volume: 213.875
  Hydrophobic surface: 214.606  Hydrophilic surface: 254.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs01077234
CHEMSTAR-ZINC01081153