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ENAMINE-ZINC03378627

 MMsINC code: MMs01405483
Type: Ionized
Formula: C15H27N4OS+
SMILES:   S(CC(=O)NCCC[NH+](CC)CC)c1nc(cc(n1)C)C
InChI:   InChI=1/C15H26N4OS/c1-5-19(6-2)9-7-8-16-14(20)11-21-15-17-12(3)10-13(4)18-15/h10H,5-9,11H2,1-4H3,(H,16,20)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.474 g/mol  logS: -3.43992  SlogP: 0.61654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420465  Sterimol/B1: 2.10643  Sterimol/B2: 3.04131  Sterimol/B3: 5.30434
  Sterimol/B4: 5.79263  Sterimol/L: 18.6979 
 
 Surface and Volume Properties
  Accessible surface: 644.643  Positive charged surface: 462.307  Negative charged surface: 182.336  Volume: 325.75
  Hydrophobic surface: 478.22  Hydrophilic surface: 166.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01405482
ENAMINE-ZINC03378627