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NCID-ZINC01712048

 MMsINC code: MMs02338885
Type: Neutral
Formula: C13H10N2O4S
SMILES:   S(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C13H10N2O4S/c1-9-2-5-11(6-3-9)20-13-7-4-10(14(16)17)8-12(13)15(18)19/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.299 g/mol  logS: -6.28452  SlogP: 3.96262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074082  Sterimol/B1: 3.56385  Sterimol/B2: 3.74152  Sterimol/B3: 4.42671
  Sterimol/B4: 6.09167  Sterimol/L: 14.6158 
 
 Surface and Volume Properties
  Accessible surface: 478.351  Positive charged surface: 192  Negative charged surface: 286.35  Volume: 243.5
  Hydrophobic surface: 302.087  Hydrophilic surface: 176.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.