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NANOSIN-ZINC01986262

 MMsINC code: MMs02201123
Type: Neutral
Formula: C20H15N3O7S
SMILES:   s1cc(-c2ccccc2)c(C(OCC)=O)c1NC(=O)c1cc([N+](=O)[O-])cc([N+](
=O)[O-])c1
InChI:   InChI=1/C20H15N3O7S/c1-2-30-20(25)17-16(12-6-4-3-5-7-12)11-31-19(17)21-18(24)13-8-14(22(26)27)10-15(9-13)23(28)29/h3-11H,2H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.42 g/mol  logS: -8.03566  SlogP: 4.6605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432158  Sterimol/B1: 2.08234  Sterimol/B2: 2.5367  Sterimol/B3: 5.17341
  Sterimol/B4: 9.04266  Sterimol/L: 19.1103 
 
 Surface and Volume Properties
  Accessible surface: 677.91  Positive charged surface: 282.891  Negative charged surface: 395.019  Volume: 367.5
  Hydrophobic surface: 435.188  Hydrophilic surface: 242.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.