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CHEMBRIDGE-ZINC04826064

 MMsINC code: MMs00794044
Type: Neutral
Formula: C16H14N2O2S
SMILES:   s1c2c(nc1-c1cc([N+](=O)[O-])c(cc1)C(C)C)cccc2
InChI:   InChI=1/C16H14N2O2S/c1-10(2)12-8-7-11(9-14(12)18(19)20)16-17-13-5-3-4-6-15(13)21-16/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.366 g/mol  logS: -6.73679  SlogP: 4.9949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323778  Sterimol/B1: 2.31289  Sterimol/B2: 3.39417  Sterimol/B3: 4.907
  Sterimol/B4: 5.90558  Sterimol/L: 16.1024 
 
 Surface and Volume Properties
  Accessible surface: 510.823  Positive charged surface: 250.441  Negative charged surface: 260.382  Volume: 274.375
  Hydrophobic surface: 379.429  Hydrophilic surface: 131.394
 
 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.