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NCID-ZINC05085662

 MMsINC code: MMs02438992
Type: Neutral
Formula: C20H22N4O6S
SMILES:   S(=O)(=O)(c1cc([N+](=O)[O-])c(N2CCCC2)cc1)c1cc([N+](=O)[O-])
c(N2CCCC2)cc1
InChI:   InChI=1/C20H22N4O6S/c25-23(26)19-13-15(5-7-17(19)21-9-1-2-10-21)31(29,30)16-6-8-18(20(14-16)24(27)28)22-11-3-4-12-22/h5-8,13-14H,1-4,9-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=238.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.484 g/mol  logS: -5.88947  SlogP: 3.5362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11942  Sterimol/B1: 3.94227  Sterimol/B2: 4.78278  Sterimol/B3: 6.00443
  Sterimol/B4: 6.65947  Sterimol/L: 17.9232 
 
 Surface and Volume Properties
  Accessible surface: 666.429  Positive charged surface: 376.129  Negative charged surface: 290.3  Volume: 381.125
  Hydrophobic surface: 438.849  Hydrophilic surface: 227.58
 
 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.