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NCID-ZINC01602184

 MMsINC code: MMs02255067
Type: Neutral
Formula: C12H20N6S
SMILES:   s1nc2c(nc(nc2NCCCC)NCCCC)n1
InChI:   InChI=1/C12H20N6S/c1-3-5-7-13-10-9-11(18-19-17-9)16-12(15-10)14-8-6-4-2/h3-8H2,1-2H3,(H2,13,14,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.37242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.4 g/mol  logS: -4.15631  SlogP: 2.9053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174528  Sterimol/B1: 2.37532  Sterimol/B2: 2.37551  Sterimol/B3: 2.54037
  Sterimol/B4: 9.47464  Sterimol/L: 17.3721 
 
 Surface and Volume Properties
  Accessible surface: 561.698  Positive charged surface: 449.24  Negative charged surface: 112.457  Volume: 270.875
  Hydrophobic surface: 319.082  Hydrophilic surface: 242.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.