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ASINEX-ZINC04141651

 MMsINC code: MMs00310305
Type: Neutral
Formula: C11H8N4O5S
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)c1cc(C)c([N+](=O)[O-])cc1
InChI:   InChI=1/C11H8N4O5S/c1-6-4-7(2-3-8(6)14(17)18)10(16)13-11-12-5-9(21-11)15(19)20/h2-5H,1H3,(H,12,13,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.274 g/mol  logS: -4.87843  SlogP: 2.52022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00486991  Sterimol/B1: 2.38226  Sterimol/B2: 2.39067  Sterimol/B3: 2.50377
  Sterimol/B4: 5.92819  Sterimol/L: 16.892 
 
 Surface and Volume Properties
  Accessible surface: 488.17  Positive charged surface: 194.461  Negative charged surface: 293.709  Volume: 238.5
  Hydrophobic surface: 268.578  Hydrophilic surface: 219.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.