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PUBCHEM-ZINC04823632

 MMsINC code: MMs03175514
Type: Neutral
Formula: C12H17N5O2S
SMILES:   S(CC)C1CC(OC1n1c2ncnc(N)c2nc1)CO
InChI:   InChI=1/C12H17N5O2S/c1-2-20-8-3-7(4-18)19-12(8)17-6-16-9-10(13)14-5-15-11(9)17/h5-8,12,18H,2-4H2,1H3,(H2,13,14,15)/t7-,8-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.367 g/mol  logS: -2.88862  SlogP: 0.9055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761332  Sterimol/B1: 2.1683  Sterimol/B2: 2.89695  Sterimol/B3: 3.48659
  Sterimol/B4: 10.2484  Sterimol/L: 13.2768 
 
 Surface and Volume Properties
  Accessible surface: 518.501  Positive charged surface: 396.836  Negative charged surface: 121.665  Volume: 265.375
  Hydrophobic surface: 253.328  Hydrophilic surface: 265.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.