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ASINEX-ZINC04949873

 MMsINC code: MMs00410957
Type: Neutral
Formula: C15H15N3O6S
SMILES:   S(=O)(=O)(Nc1cc(C)c(cc1)C)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O
-])c1
InChI:   InChI=1/C15H15N3O6S/c1-9-4-5-12(6-10(9)2)16-25(23,24)13-7-14(17(19)20)11(3)15(8-13)18(21)22/h4-8,16H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.366 g/mol  logS: -5.73549  SlogP: 3.22906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218385  Sterimol/B1: 3.40478  Sterimol/B2: 3.98232  Sterimol/B3: 4.77343
  Sterimol/B4: 7.2845  Sterimol/L: 14.0082 
 
 Surface and Volume Properties
  Accessible surface: 544.988  Positive charged surface: 241.452  Negative charged surface: 303.535  Volume: 298
  Hydrophobic surface: 326.943  Hydrophilic surface: 218.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.