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NCID-ZINC01660800

 MMsINC code: MMs02298030
Type: Neutral
Formula: C21H17N3O7S2
SMILES:   S(C(Oc1ccc([N+](=O)[O-])cc1)=O)c1ccccc1C(=O)NCc1ccc(S(=O)(=O
)N)cc1
InChI:   InChI=1/C21H17N3O7S2/c22-33(29,30)17-11-5-14(6-12-17)13-23-20(25)18-3-1-2-4-19(18)32-21(26)31-16-9-7-15(8-10-16)24(27)28/h1-12H,13H2,(H,23,25)(H2,22,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.513 g/mol  logS: -7.53361  SlogP: 3.7297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625114  Sterimol/B1: 2.47  Sterimol/B2: 2.818  Sterimol/B3: 5.52054
  Sterimol/B4: 11.6157  Sterimol/L: 18.6012 
 
 Surface and Volume Properties
  Accessible surface: 734.22  Positive charged surface: 326.582  Negative charged surface: 407.638  Volume: 401.75
  Hydrophobic surface: 430.629  Hydrophilic surface: 303.591
 
 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: 0
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Ions/Tautomers related molecules


MMs02298031
NCID-ZINC01660800