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PUBCHEM-ZINC06095662

 MMsINC code: MMs03541744
Type: Ionized
Formula: C11H18N3S+
SMILES:   S(\C(=N/c1ccccc1)\N)CCCC[NH3+]
InChI:   InChI=1/C11H17N3S/c12-8-4-5-9-15-11(13)14-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,12H2,(H2,13,14)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.75719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.352 g/mol  logS: -2.90608  SlogP: 1.3881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834197  Sterimol/B1: 2.50231  Sterimol/B2: 3.17983  Sterimol/B3: 3.71631
  Sterimol/B4: 7.74491  Sterimol/L: 13.8332 
 
 Surface and Volume Properties
  Accessible surface: 484.017  Positive charged surface: 356.118  Negative charged surface: 127.9  Volume: 233.625
  Hydrophobic surface: 298.688  Hydrophilic surface: 185.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03541743
PUBCHEM-ZINC06095662