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PUBCHEM-ZINC00559623

 MMsINC code: MMs02702988
Type: Neutral
Formula: C15H9NO4S
SMILES:   s1cccc1C=1OC(=O)/C(/C=1)=C/c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H9NO4S/c17-15-11(9-13(20-15)14-5-2-6-21-14)7-10-3-1-4-12(8-10)16(18)19/h1-9H/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.306 g/mol  logS: -5.68724  SlogP: 3.6376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281023  Sterimol/B1: 2.097  Sterimol/B2: 3.837  Sterimol/B3: 5.61601
  Sterimol/B4: 5.66587  Sterimol/L: 14.6879 
 
 Surface and Volume Properties
  Accessible surface: 491.913  Positive charged surface: 193.882  Negative charged surface: 298.031  Volume: 255
  Hydrophobic surface: 349.935  Hydrophilic surface: 141.978
 
 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.