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PUBCHEM-ZINC05488276

 MMsINC code: MMs03283834
Type: Neutral
Formula: C12H16ClN5O2S
SMILES:   ClC1C(SCC)C(OC1CO)n1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H16ClN5O2S/c1-2-21-9-7(13)6(3-19)20-12(9)18-5-17-8-10(14)15-4-16-11(8)18/h4-7,9,12,19H,2-3H2,1H3,(H2,14,15,16)/t6-,7+,9-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.812 g/mol  logS: -3.45213  SlogP: 1.5427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954177  Sterimol/B1: 2.12828  Sterimol/B2: 3.5658  Sterimol/B3: 3.83076
  Sterimol/B4: 10.1055  Sterimol/L: 13.6834 
 
 Surface and Volume Properties
  Accessible surface: 533.476  Positive charged surface: 377.731  Negative charged surface: 155.746  Volume: 279.75
  Hydrophobic surface: 234.42  Hydrophilic surface: 299.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.