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CHEMBRIDGE-ZINC00461485

 MMsINC code: MMs00623061
Type: Neutral
Formula: C14H12N2O3S
SMILES:   s1cccc1\C=C\C(=O)Nc1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C14H12N2O3S/c1-10-4-5-11(9-13(10)16(18)19)15-14(17)7-6-12-3-2-8-20-12/h2-9H,1H3,(H,15,17)/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.327 g/mol  logS: -4.61806  SlogP: 3.61662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139597  Sterimol/B1: 2.53528  Sterimol/B2: 3.47211  Sterimol/B3: 4.3144
  Sterimol/B4: 4.61243  Sterimol/L: 16.8525 
 
 Surface and Volume Properties
  Accessible surface: 519.49  Positive charged surface: 221.603  Negative charged surface: 297.887  Volume: 255.125
  Hydrophobic surface: 400.267  Hydrophilic surface: 119.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.