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ACROSORGANICS-ZINC01529637

MMsINC code: MMs00008878

Type: Neutral
Formula: C4H11NS
SMILES:   S(CCCN)C
InChI:   InChI=1/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=1.95061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 105.205 g/mol  logS: -0.47555  SlogP: 0.6982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625882  Sterimol/B1: 2.47824  Sterimol/B2: 2.68964  Sterimol/B3: 2.76175
  Sterimol/B4: 3.19636  Sterimol/L: 11.0474 
 
 Surface and Volume Properties
  Accessible surface: 302.823  Positive charged surface: 219.37  Negative charged surface: 83.4531  Volume: 117.5
  Hydrophobic surface: 195.448  Hydrophilic surface: 107.375
 
 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


MMs00008879
ACROSORGANICS-ZINC01529637