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PUBCHEM-ZINC01128322

 MMsINC code: MMs02775840
Type: Neutral
Formula: C17H11ClN2O5S
SMILES:   Clc1cc(N2C(=O)/C(/SC2=O)=C/c2cc([N+](=O)[O-])c(OC)cc2)ccc1
InChI:   InChI=1/C17H11ClN2O5S/c1-25-14-6-5-10(7-13(14)20(23)24)8-15-16(21)19(17(22)26-15)12-4-2-3-11(18)9-12/h2-9H,1H3/b15-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.803 g/mol  logS: -6.38343  SlogP: 4.4977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033338  Sterimol/B1: 3.27131  Sterimol/B2: 3.84724  Sterimol/B3: 4.51272
  Sterimol/B4: 5.47785  Sterimol/L: 18.7024 
 
 Surface and Volume Properties
  Accessible surface: 590.483  Positive charged surface: 258.671  Negative charged surface: 331.811  Volume: 316.75
  Hydrophobic surface: 415.17  Hydrophilic surface: 175.313
 
 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.