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PUBCHEM-ZINC00559624

 MMsINC code: MMs02702989
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)=111.439 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: 0.0226969  Sterimol/B1: 2.21285  Sterimol/B2: 2.51862  Sterimol/B3: 3.63548
  Sterimol/B4: 5.66484  Sterimol/L: 17.3414 
 
 Surface and Volume Properties
  Accessible surface: 497.149  Positive charged surface: 200.288  Negative charged surface: 296.861  Volume: 256.375
  Hydrophobic surface: 366.535  Hydrophilic surface: 130.614
 
 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.