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MAYBRIDGE-ZINC01043492

 MMsINC code: MMs02155200
Type: Neutral
Formula: C6H3N3O4S
SMILES:   Sc1oc(nn1)-c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C6H3N3O4S/c10-9(11)4-2-1-3(12-4)5-7-8-6(14)13-5/h1-2H,(H,8,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.173 g/mol  logS: -5.64057  SlogP: 1.5265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0093681  Sterimol/B1: 2.21324  Sterimol/B2: 2.5206  Sterimol/B3: 2.64317
  Sterimol/B4: 5.90528  Sterimol/L: 13.3267 
 
 Surface and Volume Properties
  Accessible surface: 375.829  Positive charged surface: 117.102  Negative charged surface: 258.726  Volume: 155.25
  Hydrophobic surface: 115.546  Hydrophilic surface: 260.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.