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NCID-ZINC01575229

 MMsINC code: MMs02234121
Type: Neutral
Formula: C17H12S2
SMILES:   s1cc(c2c1cccc2)Cc1c2c(sc1)cccc2
InChI:   InChI=1/C17H12S2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.415 g/mol  logS: -6.18867  SlogP: 5.70677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111009  Sterimol/B1: 3.02945  Sterimol/B2: 3.86591  Sterimol/B3: 3.96861
  Sterimol/B4: 6.13333  Sterimol/L: 14.0594 
 
 Surface and Volume Properties
  Accessible surface: 480.45  Positive charged surface: 206.074  Negative charged surface: 265.523  Volume: 266.375
  Hydrophobic surface: 471.491  Hydrophilic surface: 8.959
 
 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.