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PUBCHEM-ZINC05349452

 MMsINC code: MMs03245393
Type: Neutral
Formula: C9H12N4O3S2
SMILES:   S(CCCCS(O)(=O)=O)c1ncnc2[nH]cnc12
InChI:   InChI=1/C9H12N4O3S2/c14-18(15,16)4-2-1-3-17-9-7-8(11-5-10-7)12-6-13-9/h5-6H,1-4H2,(H,14,15,16)(H,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.352 g/mol  logS: -3.22869  SlogP: 0.5473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174039  Sterimol/B1: 2.28487  Sterimol/B2: 3.04569  Sterimol/B3: 3.04845
  Sterimol/B4: 6.20364  Sterimol/L: 17.0488 
 
 Surface and Volume Properties
  Accessible surface: 490.437  Positive charged surface: 324.447  Negative charged surface: 165.991  Volume: 232.875
  Hydrophobic surface: 222.781  Hydrophilic surface: 267.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs03245394
PUBCHEM-ZINC05349452