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NCID-ZINC05884129

 MMsINC code: MMs02509609
Type: Ionized
Formula: C21H14N3O6S-
SMILES:   S(=O)(=O)(N\N=C/c1c2c([n+]([O-])c3c1cccc3)cccc2)c1cc(C(=O)[O
-])c(O)cc1
InChI:   InChI=1/C21H15N3O6S/c25-20-10-9-13(11-16(20)21(26)27)31(29,30)23-22-12-17-14-5-1-3-7-18(14)24(28)19-8-4-2-6-15(17)19/h1-12,23,25H,(H,26,27)/p-1/b22-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.424 g/mol  logS: -6.14905  SlogP: 1.0079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563132  Sterimol/B1: 2.64653  Sterimol/B2: 3.39101  Sterimol/B3: 5.08841
  Sterimol/B4: 9.79965  Sterimol/L: 16.2728 
 
 Surface and Volume Properties
  Accessible surface: 625.87  Positive charged surface: 282.677  Negative charged surface: 337.117  Volume: 364.75
  Hydrophobic surface: 403.251  Hydrophilic surface: 222.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs02509608
NCID-ZINC05884129