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NCID-ZINC01583169

 MMsINC code: MMs02240064
Type: Neutral
Formula: C18H20N2O6S
SMILES:   S(=O)(=O)(c1c(C)c([N+](=O)[O-])c(cc1C)C)c1c(C)c([N+](=O)[O-]
)c(cc1C)C
InChI:   InChI=1/C18H20N2O6S/c1-9-7-11(3)17(13(5)15(9)19(21)22)27(25,26)18-12(4)8-10(2)16(14(18)6)20(23)24/h7-8H,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.432 g/mol  logS: -5.89271  SlogP: 4.18632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205831  Sterimol/B1: 2.47823  Sterimol/B2: 3.39178  Sterimol/B3: 5.62804
  Sterimol/B4: 6.12229  Sterimol/L: 15.1198 
 
 Surface and Volume Properties
  Accessible surface: 557.072  Positive charged surface: 243.483  Negative charged surface: 313.59  Volume: 335
  Hydrophobic surface: 384.927  Hydrophilic surface: 172.145
 
 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.