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IBS-ZINC00495692

 MMsINC code: MMs01739871
Type: Neutral
Formula: C19H20OS2
SMILES:   s1c(ccc1\C=C/1\CCCC\C(=C/c2sc(cc2)C)\C\1=O)C
InChI:   InChI=1/C19H20OS2/c1-13-7-9-17(21-13)11-15-5-3-4-6-16(19(15)20)12-18-10-8-14(2)22-18/h7-12H,3-6H2,1-2H3/b15-11-,16-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.5 g/mol  logS: -5.67175  SlogP: 6.03654  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.220009  Sterimol/B1: 2.39697  Sterimol/B2: 2.45607  Sterimol/B3: 6.20877
  Sterimol/B4: 7.58807  Sterimol/L: 12.7787 
 
 Surface and Volume Properties
  Accessible surface: 545.97  Positive charged surface: 332.449  Negative charged surface: 213.521  Volume: 317.5
  Hydrophobic surface: 545.97  Hydrophilic surface: 0
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.