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CHEMBLOCK-ZINC02186659

 MMsINC code: MMs00529909
Type: Neutral
Formula: C11H8N4O4S
SMILES:   S=C1NC(=O)C(=NNc2cc(ccc2)C(O)=O)C(=O)N1
InChI:   InChI=1/C11H8N4O4S/c16-8-7(9(17)13-11(20)12-8)15-14-6-3-1-2-5(4-6)10(18)19/h1-4,14H,(H,18,19)(H2,12,13,16,17,20)

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Potential Energy
Epot(MMFF94)=38.2825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.275 g/mol  logS: -3.69774  SlogP: -0.3164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00108618  Sterimol/B1: 2.28999  Sterimol/B2: 2.37601  Sterimol/B3: 2.53849
  Sterimol/B4: 6.20759  Sterimol/L: 16.8436 
 
 Surface and Volume Properties
  Accessible surface: 483.455  Positive charged surface: 225.682  Negative charged surface: 257.773  Volume: 232
  Hydrophobic surface: 142.954  Hydrophilic surface: 340.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs00529910
CHEMBLOCK-ZINC02186659