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OTAVA-ZINC05178551

 MMsINC code: MMs02589017
Type: Neutral
Formula: C17H10N2O5S2
SMILES:   S1\C(=C/c2ccc([N+](=O)[O-])cc2)\C(=O)N(c2cc(ccc2)C(O)=O)C1=S
InChI:   InChI=1/C17H10N2O5S2/c20-15-14(8-10-4-6-12(7-5-10)19(23)24)26-17(25)18(15)13-3-1-2-11(9-13)16(21)22/h1-9H,(H,21,22)/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.408 g/mol  logS: -6.82144  SlogP: 3.6988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951374  Sterimol/B1: 2.47729  Sterimol/B2: 4.70127  Sterimol/B3: 6.08139
  Sterimol/B4: 6.76401  Sterimol/L: 15.8559 
 
 Surface and Volume Properties
  Accessible surface: 590.564  Positive charged surface: 232.059  Negative charged surface: 358.505  Volume: 315.5
  Hydrophobic surface: 284.049  Hydrophilic surface: 306.515
 
 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


MMs02589018
OTAVA-ZINC05178551