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PUBCHEM-ZINC06203255

 MMsINC code: MMs03610829
Type: Ionized
Formula: C17H29N4O3S+
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCCCC)CC[NH+]1CCOCC1
InChI:   InChI=1/C17H28N4O3S/c1-2-3-4-5-16(23)21(8-7-20-9-11-24-12-10-20)14-15(22)19-17-18-6-13-25-17/h6,13H,2-5,7-12,14H2,1H3,(H,18,19,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.51 g/mol  logS: -3.04469  SlogP: 0.4056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911845  Sterimol/B1: 2.30659  Sterimol/B2: 3.55871  Sterimol/B3: 4.1373
  Sterimol/B4: 13.0456  Sterimol/L: 17.0222 
 
 Surface and Volume Properties
  Accessible surface: 678.859  Positive charged surface: 516.007  Negative charged surface: 162.852  Volume: 364.25
  Hydrophobic surface: 526.993  Hydrophilic surface: 151.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03610828
PUBCHEM-ZINC06203255