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PUBCHEM-ZINC00925477

 MMsINC code: MMs02743325
Type: Neutral
Formula: C9H7N3O3S
SMILES:   S(CC(O)=O)c1oc(nn1)-c1cccnc1
InChI:   InChI=1/C9H7N3O3S/c13-7(14)5-16-9-12-11-8(15-9)6-2-1-3-10-4-6/h1-4H,5H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.239 g/mol  logS: -3.71275  SlogP: 1.3083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00425149  Sterimol/B1: 2.37322  Sterimol/B2: 2.37687  Sterimol/B3: 2.66718
  Sterimol/B4: 4.57488  Sterimol/L: 16.1579 
 
 Surface and Volume Properties
  Accessible surface: 427.083  Positive charged surface: 245.786  Negative charged surface: 181.297  Volume: 195.875
  Hydrophobic surface: 207.48  Hydrophilic surface: 219.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02743326
PUBCHEM-ZINC00925477