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PUBCHEM-ZINC05833916

 MMsINC code: MMs03406946
Type: Neutral
Formula: C8H14N4OS
SMILES:   S\C(=N/C)\NCCOCc1[nH]cnc1
InChI:   InChI=1/C8H14N4OS/c1-9-8(14)11-2-3-13-5-7-4-10-6-12-7/h4,6H,2-3,5H2,1H3,(H,10,12)(H2,9,11,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.293 g/mol  logS: -1.56998  SlogP: 0.6979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506959  Sterimol/B1: 2.34795  Sterimol/B2: 2.57291  Sterimol/B3: 3.73135
  Sterimol/B4: 5.90146  Sterimol/L: 14.4579 
 
 Surface and Volume Properties
  Accessible surface: 452.849  Positive charged surface: 359.543  Negative charged surface: 93.3064  Volume: 203.625
  Hydrophobic surface: 298.295  Hydrophilic surface: 154.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03406947
PUBCHEM-ZINC05833916