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NCID-ZINC01737353

 MMsINC code: MMs02358327
Type: Neutral
Formula: C11H21N5S
SMILES:   S(CCCC)c1nc(nc(n1)NCC)NCC
InChI:   InChI=1/C11H21N5S/c1-4-7-8-17-11-15-9(12-5-2)14-10(16-11)13-6-3/h4-8H2,1-3H3,(H2,12,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-70.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.39 g/mol  logS: -4.56836  SlogP: 2.6274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231786  Sterimol/B1: 2.31239  Sterimol/B2: 2.37541  Sterimol/B3: 2.37589
  Sterimol/B4: 8.71066  Sterimol/L: 16.3009 
 
 Surface and Volume Properties
  Accessible surface: 549.739  Positive charged surface: 410.318  Negative charged surface: 139.421  Volume: 263
  Hydrophobic surface: 331.734  Hydrophilic surface: 218.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.