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ENAMINE-ZINC00249005

 MMsINC code: MMs01227631
Type: Neutral
Formula: C10H8N2O4S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C10H8N2O4S2/c13-12(14)9-4-1-3-8(7-9)11-18(15,16)10-5-2-6-17-10/h1-7,11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.316 g/mol  logS: -3.80196  SlogP: 2.4571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235526  Sterimol/B1: 2.54081  Sterimol/B2: 3.45131  Sterimol/B3: 5.09356
  Sterimol/B4: 5.14385  Sterimol/L: 11.855 
 
 Surface and Volume Properties
  Accessible surface: 442.527  Positive charged surface: 165.24  Negative charged surface: 277.287  Volume: 219.5
  Hydrophobic surface: 277.449  Hydrophilic surface: 165.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.