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IFLAB-ZINC01917472

 MMsINC code: MMs01988159
Type: Ionized
Formula: C13H9N4O3S2-
SMILES:   s1c2cc(S(=O)([O-])=[NH])ccc2nc1NC(=O)c1ncccc1
InChI:   InChI=1/C13H10N4O3S2/c14-22(19,20)8-4-5-9-11(7-8)21-13(16-9)17-12(18)10-3-1-2-6-15-10/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)=38.7001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.372 g/mol  logS: -3.7875  SlogP: 1.9152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00971829  Sterimol/B1: 2.94664  Sterimol/B2: 3.29404  Sterimol/B3: 3.72099
  Sterimol/B4: 4.74301  Sterimol/L: 17.5782 
 
 Surface and Volume Properties
  Accessible surface: 525.311  Positive charged surface: 240.417  Negative charged surface: 284.895  Volume: 267.625
  Hydrophobic surface: 328.874  Hydrophilic surface: 196.437
 
 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:


MMs01988158
IFLAB-ZINC01917472