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ASINEX-ZINC04713924

 MMsINC code: MMs00363475
Type: Neutral
Formula: C11H14NOS+
SMILES:   s1c2c([n+](CCCO)c1C)cccc2
InChI:   InChI=1/C11H14NOS/c1-9-12(7-4-8-13)10-5-2-3-6-11(10)14-9/h2-3,5-6,13H,4,7-8H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.305 g/mol  logS: -1.93113  SlogP: 2.14602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710203  Sterimol/B1: 2.28524  Sterimol/B2: 2.77483  Sterimol/B3: 3.06069
  Sterimol/B4: 7.138  Sterimol/L: 12.2695 
 
 Surface and Volume Properties
  Accessible surface: 410.244  Positive charged surface: 256.817  Negative charged surface: 153.427  Volume: 205.625
  Hydrophobic surface: 344.807  Hydrophilic surface: 65.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.