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PUBCHEM-ZINC05353382

 MMsINC code: MMs03246108
Type: Neutral
Formula: C15H30N6S
SMILES:   S(NC(C)(C)C)c1nc(nc(n1)NC(C)(C)C)NC(C)(C)C
InChI:   InChI=1/C15H30N6S/c1-13(2,3)19-10-16-11(20-14(4,5)6)18-12(17-10)22-21-15(7,8)9/h21H,1-9H3,(H2,16,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.65663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.513 g/mol  logS: -5.51192  SlogP: 3.6876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126006  Sterimol/B1: 2.5473  Sterimol/B2: 4.45615  Sterimol/B3: 4.59083
  Sterimol/B4: 7.94391  Sterimol/L: 14.412 
 
 Surface and Volume Properties
  Accessible surface: 605.575  Positive charged surface: 421.214  Negative charged surface: 184.361  Volume: 338.875
  Hydrophobic surface: 377.556  Hydrophilic surface: 228.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.