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ASINEX-ZINC03194292

 MMsINC code: MMs00287951
Type: Neutral
Formula: C10H6N4O5S
SMILES:   s1ccnc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C10H6N4O5S/c15-9(12-10-11-3-4-20-10)7-2-1-6(13(16)17)5-8(7)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)=85.383 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: 0.00447734  Sterimol/B1: 2.48762  Sterimol/B2: 2.50461  Sterimol/B3: 2.73033
  Sterimol/B4: 6.65352  Sterimol/L: 15.2015 
 
 Surface and Volume Properties
  Accessible surface: 453.862  Positive charged surface: 175.184  Negative charged surface: 278.679  Volume: 221.375
  Hydrophobic surface: 242.677  Hydrophilic surface: 211.185
 
 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.