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ALFAAESAR-ZINC00156359

 MMsINC code: MMs00020124
Type: Neutral
Formula: C8H8N2O2S
SMILES:   S=C(Nc1ccc(cc1)C(O)=O)N
InChI:   InChI=1/C8H8N2O2S/c9-8(13)10-6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.23 g/mol  logS: -2.53865  SlogP: 1.0403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220117  Sterimol/B1: 2.17474  Sterimol/B2: 2.66117  Sterimol/B3: 3.89487
  Sterimol/B4: 5.0872  Sterimol/L: 12.7865 
 
 Surface and Volume Properties
  Accessible surface: 374.5  Positive charged surface: 202.004  Negative charged surface: 172.496  Volume: 168.375
  Hydrophobic surface: 128.22  Hydrophilic surface: 246.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00020125
ALFAAESAR-ZINC00156359