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ASINEX-ZINC00294965

 MMsINC code: MMs00111760
Type: Neutral
Formula: C13H16NS2+
SMILES:   s1c2c([n+](CC)c1\C=C(\SC)/C)cccc2
InChI:   InChI=1/C13H16NS2/c1-4-14-11-7-5-6-8-12(11)16-13(14)9-10(2)15-3/h5-9H,4H2,1-3H3/q+1/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.41 g/mol  logS: -3.64281  SlogP: 4.1989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906132  Sterimol/B1: 1.98744  Sterimol/B2: 2.53383  Sterimol/B3: 4.64078
  Sterimol/B4: 6.91573  Sterimol/L: 13.8474 
 
 Surface and Volume Properties
  Accessible surface: 466.595  Positive charged surface: 255.17  Negative charged surface: 211.425  Volume: 247.125
  Hydrophobic surface: 381.542  Hydrophilic surface: 85.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.