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ENAMINE-ZINC03206258

 MMsINC code: MMs01306088
Type: Neutral
Formula: C17H11NO6S2
SMILES:   s1cccc1C(OC=1C=C(OC(=O)C=1Sc1ccccc1[N+](=O)[O-])C)=O
InChI:   InChI=1/C17H11NO6S2/c1-10-9-12(24-16(19)14-7-4-8-25-14)15(17(20)23-10)26-13-6-3-2-5-11(13)18(21)22/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.408 g/mol  logS: -7.18059  SlogP: 4.2776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085013  Sterimol/B1: 2.0517  Sterimol/B2: 3.25073  Sterimol/B3: 4.2326
  Sterimol/B4: 10.7694  Sterimol/L: 15.6071 
 
 Surface and Volume Properties
  Accessible surface: 607.558  Positive charged surface: 237.784  Negative charged surface: 369.775  Volume: 318.75
  Hydrophobic surface: 432.061  Hydrophilic surface: 175.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.