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CHEMBLOCK-ZINC01604730

 MMsINC code: MMs00528470
Type: Neutral
Formula: C10H6N4O5S
SMILES:   s1ccnc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChI:   InChI=1/C10H6N4O5S/c15-9(12-10-11-1-2-20-10)6-3-7(13(16)17)5-8(4-6)14(18)19/h1-5H,(H,11,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.247 g/mol  logS: -4.4067  SlogP: 2.2118  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.55924e-07  Sterimol/B1: 2.18307  Sterimol/B2: 2.18693  Sterimol/B3: 4.36502
  Sterimol/B4: 6.24045  Sterimol/L: 14.8806 
 
 Surface and Volume Properties
  Accessible surface: 464.345  Positive charged surface: 166.258  Negative charged surface: 298.087  Volume: 222.125
  Hydrophobic surface: 239.188  Hydrophilic surface: 225.157
 
 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.