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FDA-ZINC03830479

 MMsINC code: MMs01726356
Type: Ionized
Formula: C13H12N5O5S2-
SMILES:   s1cc(nc1N)/C(=N/OC)/C(=O)NC1C2SCC=C(N2C1=O)C(=O)[O-]
InChI:   InChI=1/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/p-1/b17-7-/t8-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.401 g/mol  logS: -3.49961  SlogP: -1.8905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119884  Sterimol/B1: 2.50995  Sterimol/B2: 4.19689  Sterimol/B3: 4.41478
  Sterimol/B4: 9.91677  Sterimol/L: 13.9457 
 
 Surface and Volume Properties
  Accessible surface: 600.585  Positive charged surface: 302.438  Negative charged surface: 274.521  Volume: 306.5
  Hydrophobic surface: 273.389  Hydrophilic surface: 327.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs01726355
FDA-ZINC03830479