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ACROSORGANICS-ZINC01733350

MMsINC code: MMs00011735

Type: Neutral
Formula: C5H9NS
SMILES:   S=C=NCCCC
InChI:   InChI=1/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=6.17075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.2 g/mol  logS: -1.78881  SlogP: 1.8893  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105929  Sterimol/B1: 2.78708  Sterimol/B2: 2.99807  Sterimol/B3: 3.02906
  Sterimol/B4: 3.44446  Sterimol/L: 11.7295 
 
 Surface and Volume Properties
  Accessible surface: 313.917  Positive charged surface: 185.14  Negative charged surface: 128.777  Volume: 123.125
  Hydrophobic surface: 168.61  Hydrophilic surface: 145.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.