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PUBCHEM-ZINC05515327

 MMsINC code: MMs03294529
Type: Ionized
Formula: C9H9N2O2S-
SMILES:   S(\C(=N/c1ccccc1)\N)CC(=O)[O-]
InChI:   InChI=1/C9H10N2O2S/c10-9(14-6-8(12)13)11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=4.75673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.249 g/mol  logS: -3.09186  SlogP: 0.1159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12162  Sterimol/B1: 3.06892  Sterimol/B2: 3.23325  Sterimol/B3: 3.7831
  Sterimol/B4: 4.13036  Sterimol/L: 12.4652 
 
 Surface and Volume Properties
  Accessible surface: 396.432  Positive charged surface: 200.868  Negative charged surface: 195.564  Volume: 186.625
  Hydrophobic surface: 231.947  Hydrophilic surface: 164.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03294528
PUBCHEM-ZINC05515327