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ASINEX-ZINC00313982

 MMsINC code: MMs00116692
Type: Ionized
Formula: C8H9N2O3S-
SMILES:   s1cc(nc1NC(=O)CCC(=O)[O-])C
InChI:   InChI=1/C8H10N2O3S/c1-5-4-14-8(9-5)10-6(11)2-3-7(12)13/h4H,2-3H2,1H3,(H,12,13)(H,9,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.166319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.237 g/mol  logS: -1.39186  SlogP: -0.07988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158549  Sterimol/B1: 2.36762  Sterimol/B2: 2.40162  Sterimol/B3: 2.7345
  Sterimol/B4: 4.78457  Sterimol/L: 14.9757 
 
 Surface and Volume Properties
  Accessible surface: 414.221  Positive charged surface: 219.227  Negative charged surface: 194.994  Volume: 183
  Hydrophobic surface: 240.463  Hydrophilic surface: 173.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00116691
ASINEX-ZINC00313982