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ASINEX-ZINC00271859

 MMsINC code: MMs00104766
Type: Ionized
Formula: C10H11N2O3S-
SMILES:   s1cc(nc1NC(=O)CCC(=O)[O-])C1CC1
InChI:   InChI=1/C10H12N2O3S/c13-8(3-4-9(14)15)12-10-11-7(5-16-10)6-1-2-6/h5-6H,1-4H2,(H,14,15)(H,11,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.03296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.275 g/mol  logS: -1.69336  SlogP: 0.4891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247947  Sterimol/B1: 2.4815  Sterimol/B2: 2.87138  Sterimol/B3: 3.20686
  Sterimol/B4: 5.51186  Sterimol/L: 16.1652 
 
 Surface and Volume Properties
  Accessible surface: 457.208  Positive charged surface: 252.899  Negative charged surface: 204.31  Volume: 210.375
  Hydrophobic surface: 250.441  Hydrophilic surface: 206.767
 
 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:


MMs00104765
ASINEX-ZINC00271859