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ENAMINE-ZINC03206260

 MMsINC code: MMs01306089
Type: Neutral
Formula: C17H11NO6S2
SMILES:   s1cccc1C(OC=1C=C(OC(=O)C=1Sc1ccc([N+](=O)[O-])cc1)C)=O
InChI:   InChI=1/C17H11NO6S2/c1-10-9-13(24-16(19)14-3-2-8-25-14)15(17(20)23-10)26-12-6-4-11(5-7-12)18(21)22/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.646 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: 0.0641237  Sterimol/B1: 2.00408  Sterimol/B2: 3.31369  Sterimol/B3: 4.7007
  Sterimol/B4: 10.2282  Sterimol/L: 17.101 
 
 Surface and Volume Properties
  Accessible surface: 605.07  Positive charged surface: 226.51  Negative charged surface: 378.56  Volume: 319.5
  Hydrophobic surface: 413.146  Hydrophilic surface: 191.924
 
 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.