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ACROSORGANICS-ZINC00165405

MMsINC code: MMs00006350

Type: Neutral
Formula: C5H3NS
SMILES:   s1cc(cc1)C#N
InChI:   InChI=1/C5H3NS/c6-3-5-1-2-7-4-5/h1-2,4H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=10.9279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.152 g/mol  logS: -1.38956  SlogP: 1.61978  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.10107e-07  Sterimol/B1: 2.18414  Sterimol/B2: 2.18586  Sterimol/B3: 2.56431
  Sterimol/B4: 4.60304  Sterimol/L: 9.12253 
 
 Surface and Volume Properties
  Accessible surface: 267.733  Positive charged surface: 101.122  Negative charged surface: 166.611  Volume: 100.375
  Hydrophobic surface: 185.28  Hydrophilic surface: 82.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.