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CHEMBRIDGE-ZINC01786778

 MMsINC code: MMs00697501
Type: Tautomer
Formula: C15H20N2S2
SMILES:   s1c2c(nc1SCCCN1CCCCC1)cccc2
InChI:   InChI=1/C15H20N2S2/c1-4-9-17(10-5-1)11-6-12-18-15-16-13-7-2-3-8-14(13)19-15/h2-3,7-8H,1,4-6,9-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.471 g/mol  logS: -4.54694  SlogP: 4.2644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216561  Sterimol/B1: 3.11949  Sterimol/B2: 3.15307  Sterimol/B3: 3.4807
  Sterimol/B4: 4.27352  Sterimol/L: 18.8167 
 
 Surface and Volume Properties
  Accessible surface: 557.653  Positive charged surface: 362.369  Negative charged surface: 195.284  Volume: 286.5
  Hydrophobic surface: 482.392  Hydrophilic surface: 75.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00697500
CHEMBRIDGE-ZINC01786778