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ASINEX-ZINC02861720

 MMsINC code: MMs00279609
Type: Ionized
Formula: C15H12N3O3S2-
SMILES:   s1c(-c2nc(sc2)Nc2cc(O)c(cc2)C(=O)[O-])c(nc1C)C
InChI:   InChI=1/C15H13N3O3S2/c1-7-13(23-8(2)16-7)11-6-22-15(18-11)17-9-3-4-10(14(20)21)12(19)5-9/h3-6,19H,1-2H3,(H,17,18)(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.411 g/mol  logS: -3.88376  SlogP: 2.69614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224564  Sterimol/B1: 2.20524  Sterimol/B2: 2.2758  Sterimol/B3: 3.71043
  Sterimol/B4: 6.33338  Sterimol/L: 18.8932 
 
 Surface and Volume Properties
  Accessible surface: 559.484  Positive charged surface: 277.754  Negative charged surface: 281.73  Volume: 293.375
  Hydrophobic surface: 392.838  Hydrophilic surface: 166.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs00279608
ASINEX-ZINC02861720