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IFLAB-ZINC01917470

 MMsINC code: MMs01988157
Type: Ionized
Formula: C13H9N4O3S2-
SMILES:   s1c2cc(S(=O)([O-])=[NH])ccc2nc1NC(=O)c1ccncc1
InChI:   InChI=1/C13H10N4O3S2/c14-22(19,20)9-1-2-10-11(7-9)21-13(16-10)17-12(18)8-3-5-15-6-4-8/h1-7H,(H3,14,16,17,18,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.372 g/mol  logS: -3.63458  SlogP: 1.9152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216477  Sterimol/B1: 2.38904  Sterimol/B2: 2.90441  Sterimol/B3: 3.93169
  Sterimol/B4: 5.10893  Sterimol/L: 17.1855 
 
 Surface and Volume Properties
  Accessible surface: 526.589  Positive charged surface: 254.375  Negative charged surface: 272.214  Volume: 268
  Hydrophobic surface: 329.043  Hydrophilic surface: 197.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01988156
IFLAB-ZINC01917470