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NCID-ZINC04972339

 MMsINC code: MMs02421049
Type: Ionized
Formula: C21H14N5O5S-
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(N=Nc2c3c(cc(C(=O)[O-])c2O)cccc3)cc
1
InChI:   InChI=1/C21H15N5O5S/c27-19-17(20(28)29)12-13-4-1-2-5-16(13)18(19)25-24-14-6-8-15(9-7-14)32(30,31)26-21-22-10-3-11-23-21/h1-12,27H,(H,28,29)(H,22,23,26)/p-1/b25-24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.439 g/mol  logS: -6.1899  SlogP: 2.9151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100493  Sterimol/B1: 2.43597  Sterimol/B2: 4.69051  Sterimol/B3: 5.30123
  Sterimol/B4: 8.91955  Sterimol/L: 16.5441 
 
 Surface and Volume Properties
  Accessible surface: 659.315  Positive charged surface: 323.456  Negative charged surface: 327.582  Volume: 376
  Hydrophobic surface: 437.792  Hydrophilic surface: 221.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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:


MMs02421048
NCID-ZINC04972339