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PUBCHEM-ZINC05998869

 MMsINC code: MMs03482901
Type: Ionized
Formula: C15H11N4O4S-
SMILES:   S(=O)([O-])(=[NH])c1cc2c([nH]c(O)c2N=NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C15H12N4O4S/c16-24(22,23)10-6-7-12-11(8-10)13(15(21)17-12)18-19-14(20)9-4-2-1-3-5-9/h1-8H,(H4,16,17,18,19,20,21,22,23)/p-1

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Potential Energy
Epot(MMFF94)=61.7986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.343 g/mol  logS: -4.09924  SlogP: 2.7692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709364  Sterimol/B1: 2.86954  Sterimol/B2: 4.68746  Sterimol/B3: 5.15386
  Sterimol/B4: 5.51043  Sterimol/L: 16.4385 
 
 Surface and Volume Properties
  Accessible surface: 558.966  Positive charged surface: 234.184  Negative charged surface: 319.126  Volume: 285.125
  Hydrophobic surface: 352.38  Hydrophilic surface: 206.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 3  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:


MMs03482900
PUBCHEM-ZINC05998869