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PUBCHEM-ZINC04421838

 MMsINC code: MMs03120746
Type: Ionized
Formula: C15H27N4O2S+
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCCC)CC[NH+](C)C)C
InChI:   InChI=1/C15H26N4O2S/c1-5-6-7-14(21)19(9-8-18(3)4)10-13(20)17-15-16-12(2)11-22-15/h11H,5-10H2,1-4H3,(H,16,17,20)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.473 g/mol  logS: -2.55138  SlogP: 0.55332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669615  Sterimol/B1: 2.24588  Sterimol/B2: 3.67664  Sterimol/B3: 3.72534
  Sterimol/B4: 10.6078  Sterimol/L: 16.8679 
 
 Surface and Volume Properties
  Accessible surface: 640.72  Positive charged surface: 476.211  Negative charged surface: 164.509  Volume: 334
  Hydrophobic surface: 470.08  Hydrophilic surface: 170.64
 
 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:


MMs03120745
PUBCHEM-ZINC04421838