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PUBCHEM-ZINC00268492

 MMsINC code: MMs02648349
Type: Neutral
Formula: C14H10N2O4S
SMILES:   s1nc(OC)c2c1cc([N+](=O)[O-])cc2Oc1ccccc1
InChI:   InChI=1/C14H10N2O4S/c1-19-14-13-11(20-10-5-3-2-4-6-10)7-9(16(17)18)8-12(13)21-15-14/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.31 g/mol  logS: -4.86759  SlogP: 4.0054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100416  Sterimol/B1: 2.51746  Sterimol/B2: 3.6223  Sterimol/B3: 3.6316
  Sterimol/B4: 9.50389  Sterimol/L: 13.038 
 
 Surface and Volume Properties
  Accessible surface: 501.543  Positive charged surface: 304.458  Negative charged surface: 192.074  Volume: 254.875
  Hydrophobic surface: 394.041  Hydrophilic surface: 107.502
 
 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.