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CHEMBLOCK-ZINC03664964

 MMsINC code: MMs00539649
Type: Neutral
Formula: C14H9N3O5S
SMILES:   s1nc(OCc2ccccc2)c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
InChI:   InChI=1/C14H9N3O5S/c18-16(19)10-6-11(17(20)21)13-12(7-10)23-15-14(13)22-8-9-4-2-1-3-5-9/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.308 g/mol  logS: -5.64301  SlogP: 3.9581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581327  Sterimol/B1: 3.59883  Sterimol/B2: 3.61502  Sterimol/B3: 3.64363
  Sterimol/B4: 6.26827  Sterimol/L: 16.1959 
 
 Surface and Volume Properties
  Accessible surface: 522.022  Positive charged surface: 252.189  Negative charged surface: 263.807  Volume: 266.75
  Hydrophobic surface: 351.425  Hydrophilic surface: 170.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.