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PUBCHEM-ZINC03628061

 MMsINC code: MMs03026538
Type: Ionized
Formula: C9H21N2S2+
SMILES:   SC(=S)N(CC[NH+](CC)CC)CC
InChI:   InChI=1/C9H20N2S2/c1-4-10(5-2)7-8-11(6-3)9(12)13/h4-8H2,1-3H3,(H,12,13)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.413 g/mol  logS: -3.02857  SlogP: 0.4477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148222  Sterimol/B1: 2.10521  Sterimol/B2: 2.96121  Sterimol/B3: 4.06885
  Sterimol/B4: 7.5958  Sterimol/L: 12.2079 
 
 Surface and Volume Properties
  Accessible surface: 457.731  Positive charged surface: 299.051  Negative charged surface: 158.68  Volume: 235.875
  Hydrophobic surface: 277.511  Hydrophilic surface: 180.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03026537
PUBCHEM-ZINC03628061