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NCID-ZINC05514148

 MMsINC code: MMs02469457
Type: Neutral
Formula: C4H2N2O4S
SMILES:   s1c([N+](=O)[O-])ccc1[N+](=O)[O-]
InChI:   InChI=1/C4H2N2O4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.136 g/mol  logS: -3.24161  SlogP: 1.5645  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.23895e-07  Sterimol/B1: 2.18361  Sterimol/B2: 2.18639  Sterimol/B3: 2.39519
  Sterimol/B4: 4.62793  Sterimol/L: 10.6157 
 
 Surface and Volume Properties
  Accessible surface: 302.451  Positive charged surface: 64.7602  Negative charged surface: 237.691  Volume: 120.75
  Hydrophobic surface: 133.214  Hydrophilic surface: 169.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.