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NCID-ZINC04775716

MMsINC code: MMs02404246

Type: Neutral
Formula: C6H15NS
SMILES:   SCCCNCCC
InChI:   InChI=1/C6H15NS/c1-2-4-7-5-3-6-8/h7-8H,2-6H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-2.90692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.259 g/mol  logS: -1.07669  SlogP: 1.3059  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0470399  Sterimol/B1: 2.31232  Sterimol/B2: 2.47383  Sterimol/B3: 2.57751
  Sterimol/B4: 3.16205  Sterimol/L: 13.57 
 
 Surface and Volume Properties
  Accessible surface: 367.061  Positive charged surface: 273.256  Negative charged surface: 93.805  Volume: 152.125
  Hydrophobic surface: 269.483  Hydrophilic surface: 97.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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


MMs02404247
NCID-ZINC04775716