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PUBCHEM-ZINC06891160

 MMsINC code: MMs03891955
Type: Ionized
Formula: C15H27N4OS+
SMILES:   s1cc(nc1C(N)CCC)C(=O)N(C)C1CC[NH+](CC1)C
InChI:   InChI=1/C15H26N4OS/c1-4-5-12(16)14-17-13(10-21-14)15(20)19(3)11-6-8-18(2)9-7-11/h10-12H,4-9,16H2,1-3H3/p+1/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.474 g/mol  logS: -1.41439  SlogP: 0.7876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531059  Sterimol/B1: 2.17994  Sterimol/B2: 2.60262  Sterimol/B3: 4.45878
  Sterimol/B4: 7.11085  Sterimol/L: 17.7769 
 
 Surface and Volume Properties
  Accessible surface: 587.476  Positive charged surface: 454.327  Negative charged surface: 133.148  Volume: 318.25
  Hydrophobic surface: 436.773  Hydrophilic surface: 150.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03891954
PUBCHEM-ZINC06891160