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CHEMBLOCK-ZINC04343244

 MMsINC code: MMs00547912
Type: Ionized
Formula: C8H9N2O2S-
SMILES:   S1CCn2cc(nc12)CCC(=O)[O-]
InChI:   InChI=1/C8H10N2O2S/c11-7(12)2-1-6-5-10-3-4-13-8(10)9-6/h5H,1-4H2,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.93207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.238 g/mol  logS: -1.98125  SlogP: -0.06233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818006  Sterimol/B1: 2.50125  Sterimol/B2: 2.55391  Sterimol/B3: 3.71355
  Sterimol/B4: 4.99013  Sterimol/L: 12.9184 
 
 Surface and Volume Properties
  Accessible surface: 384.666  Positive charged surface: 228.886  Negative charged surface: 155.78  Volume: 172.125
  Hydrophobic surface: 194.046  Hydrophilic surface: 190.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00547911
CHEMBLOCK-ZINC04343244