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NCID-ZINC04404088

 MMsINC code: MMs02385038
Type: Neutral
Formula: C4H2N2O4S
SMILES:   s1cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C4H2N2O4S/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.136 g/mol  logS: -2.93035  SlogP: 1.5645  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.00398e-07  Sterimol/B1: 2.18413  Sterimol/B2: 2.18587  Sterimol/B3: 3.1492
  Sterimol/B4: 4.67589  Sterimol/L: 10.5431 
 
 Surface and Volume Properties
  Accessible surface: 300.724  Positive charged surface: 59.0928  Negative charged surface: 241.631  Volume: 119.625
  Hydrophobic surface: 132.063  Hydrophilic surface: 168.661
 
 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.