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NCID-ZINC05822416

 MMsINC code: MMs02502367
Type: Neutral
Formula: C18H18S6
SMILES:   S1\C(\SC(SC)=C1C)=C/c1ccc(cc1)\C=C/1\SC(C)=C(S\1)SC
InChI:   InChI=1/C18H18S6/c1-11-17(19-3)23-15(21-11)9-13-5-7-14(8-6-13)10-16-22-12(2)18(20-4)24-16/h5-10H,1-4H3/b15-9+,16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.738 g/mol  logS: -7.85326  SlogP: 8.3474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00901507  Sterimol/B1: 2.2484  Sterimol/B2: 2.52578  Sterimol/B3: 2.87183
  Sterimol/B4: 7.39092  Sterimol/L: 21.8711 
 
 Surface and Volume Properties
  Accessible surface: 664.651  Positive charged surface: 322.087  Negative charged surface: 342.564  Volume: 375.125
  Hydrophobic surface: 477.55  Hydrophilic surface: 187.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.