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ASINEX-ZINC00034456

 MMsINC code: MMs00060924
Type: Ionized
Formula: C9H8N3O4S2-
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(=O)[O-])C
InChI:   InChI=1/C9H9N3O4S2/c1-5(9(13)14)12-18(15,16)7-4-2-3-6-8(7)11-17-10-6/h2-5,12H,1H3,(H,13,14)/p-1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.312 g/mol  logS: -2.31611  SlogP: -0.892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15784  Sterimol/B1: 2.42481  Sterimol/B2: 3.9264  Sterimol/B3: 5.36928
  Sterimol/B4: 5.9038  Sterimol/L: 12.3659 
 
 Surface and Volume Properties
  Accessible surface: 426.101  Positive charged surface: 205.88  Negative charged surface: 220.222  Volume: 220.125
  Hydrophobic surface: 161.31  Hydrophilic surface: 264.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00060923
ASINEX-ZINC00034456