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PUBCHEM-ZINC00034756

 MMsINC code: MMs02628028
Type: Neutral
Formula: C7H4N2O3S
SMILES:   S1NC(=O)c2c1cc([N+](=O)[O-])cc2
InChI:   InChI=1/C7H4N2O3S/c10-7-5-2-1-4(9(11)12)3-6(5)13-8-7/h1-3H,(H,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.186 g/mol  logS: -3.6034  SlogP: 1.3453  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.54059e-07  Sterimol/B1: 2.18348  Sterimol/B2: 2.18652  Sterimol/B3: 2.77289
  Sterimol/B4: 5.34562  Sterimol/L: 11.1504 
 
 Surface and Volume Properties
  Accessible surface: 337.586  Positive charged surface: 120.118  Negative charged surface: 217.468  Volume: 147.75
  Hydrophobic surface: 171.528  Hydrophilic surface: 166.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.