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CHEMBRIDGE-ZINC01811644

 MMsINC code: MMs00698606
Type: Neutral
Formula: C15H12N2O5S2
SMILES:   S1\C(=C/C=C/c2ccc([N+](=O)[O-])cc2)\C(=O)N(CCC(O)=O)C1=S
InChI:   InChI=1/C15H12N2O5S2/c18-13(19)8-9-16-14(20)12(24-15(16)23)3-1-2-10-4-6-11(7-5-10)17(21)22/h1-7H,8-9H2,(H,18,19)/b2-1+,12-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.402 g/mol  logS: -5.72521  SlogP: 2.8269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171562  Sterimol/B1: 2.55652  Sterimol/B2: 2.92755  Sterimol/B3: 3.35791
  Sterimol/B4: 6.98782  Sterimol/L: 20.2894 
 
 Surface and Volume Properties
  Accessible surface: 590.177  Positive charged surface: 226.863  Negative charged surface: 363.314  Volume: 304
  Hydrophobic surface: 268.992  Hydrophilic surface: 321.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00698607
CHEMBRIDGE-ZINC01811644