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NCID-ZINC01591583

 MMsINC code: MMs02246255
Type: Neutral
Formula: C7H3NO4S
SMILES:   S1OC(=O)c2c1c([N+](=O)[O-])ccc2
InChI:   InChI=1/C7H3NO4S/c9-7-4-2-1-3-5(8(10)11)6(4)13-12-7/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.17 g/mol  logS: -3.839  SlogP: 1.7723  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.27256e-07  Sterimol/B1: 2.18323  Sterimol/B2: 2.18677  Sterimol/B3: 2.5572
  Sterimol/B4: 6.58874  Sterimol/L: 10.6001 
 
 Surface and Volume Properties
  Accessible surface: 326.134  Positive charged surface: 104.345  Negative charged surface: 221.789  Volume: 144.5
  Hydrophobic surface: 192.589  Hydrophilic surface: 133.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.