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ASINEX-ZINC04322108

 MMsINC code: MMs00325900
Type: Ionized
Formula: C6H7N2O3S-
SMILES:   S1CC(N=C1NC(=O)C)C(=O)[O-]
InChI:   InChI=1/C6H8N2O3S/c1-3(9)7-6-8-4(2-12-6)5(10)11/h4H,2H2,1H3,(H,10,11)(H,7,8,9)/p-1/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.199 g/mol  logS: -1.70552  SlogP: -1.6562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721002  Sterimol/B1: 2.94706  Sterimol/B2: 3.14284  Sterimol/B3: 3.34256
  Sterimol/B4: 3.86935  Sterimol/L: 11.9261 
 
 Surface and Volume Properties
  Accessible surface: 354.257  Positive charged surface: 184.379  Negative charged surface: 169.878  Volume: 154
  Hydrophobic surface: 153.092  Hydrophilic surface: 201.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00325899
ASINEX-ZINC04322108