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PUBCHEM-ZINC05889258

 MMsINC code: MMs03430837
Type: Neutral
Formula: C10H12N4OS
SMILES:   SCc1cc(cc2c1nc(nc2O)N)CN
InChI:   InChI=1/C10H12N4OS/c11-3-5-1-6(4-16)8-7(2-5)9(15)14-10(12)13-8/h1-2,16H,3-4,11H2,(H3,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.46759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.299 g/mol  logS: -3.03329  SlogP: 1.3389  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0537844  Sterimol/B1: 2.93606  Sterimol/B2: 3.36523  Sterimol/B3: 4.6622
  Sterimol/B4: 6.47867  Sterimol/L: 12.5404 
 
 Surface and Volume Properties
  Accessible surface: 440.532  Positive charged surface: 299.729  Negative charged surface: 135.268  Volume: 211.375
  Hydrophobic surface: 145.877  Hydrophilic surface: 294.655
 
 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


MMs03430838
PUBCHEM-ZINC05889258