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PUBCHEM-ZINC00219267

 MMsINC code: MMs02641485
Type: Neutral
Formula: C14H10N2O2S
SMILES:   s1c2c(nc1-c1cc([N+](=O)[O-])c(cc1)C)cccc2
InChI:   InChI=1/C14H10N2O2S/c1-9-6-7-10(8-12(9)16(17)18)14-15-11-4-2-3-5-13(11)19-14/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.312 g/mol  logS: -5.70635  SlogP: 4.17992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00540468  Sterimol/B1: 2.40818  Sterimol/B2: 2.50767  Sterimol/B3: 3.3659
  Sterimol/B4: 5.47485  Sterimol/L: 14.9006 
 
 Surface and Volume Properties
  Accessible surface: 471.776  Positive charged surface: 213.512  Negative charged surface: 258.265  Volume: 238.625
  Hydrophobic surface: 373.54  Hydrophilic surface: 98.236
 
 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.