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ACROSORGANICS-ZINC01845905

MMsINC code: MMs00012037

Type: Neutral
Formula: C4H7NS
SMILES:   S=C=NCCC
InChI:   InChI=1/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=6.16625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.173 g/mol  logS: -1.27359  SlogP: 1.4992  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13774  Sterimol/B1: 2.58604  Sterimol/B2: 2.8723  Sterimol/B3: 2.9365
  Sterimol/B4: 2.9453  Sterimol/L: 10.5494 
 
 Surface and Volume Properties
  Accessible surface: 284.763  Positive charged surface: 159.664  Negative charged surface: 125.099  Volume: 106.375
  Hydrophobic surface: 139.202  Hydrophilic surface: 145.561
 
 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.