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PUBCHEM-ZINC06051025

 MMsINC code: MMs03515536
Type: Neutral
Formula: C9H20NS2+
SMILES:   [SH+]=C(S)N(CCCC)CCCC
InChI:   InChI=1/C9H19NS2/c1-3-5-7-10(9(11)12)8-6-4-2/h3-8H2,1-2H3,(H,11,12)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.398 g/mol  logS: -4.12804  SlogP: 2.185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813611  Sterimol/B1: 2.33781  Sterimol/B2: 2.60161  Sterimol/B3: 3.52962
  Sterimol/B4: 6.31521  Sterimol/L: 13.7264 
 
 Surface and Volume Properties
  Accessible surface: 444.253  Positive charged surface: 272.293  Negative charged surface: 171.959  Volume: 217
  Hydrophobic surface: 286.505  Hydrophilic surface: 157.748
 
 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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Ions/Tautomers related molecules: no related molecules available.