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PUBCHEM-ZINC00478664

 MMsINC code: MMs02688928
Type: Neutral
Formula: C14H8S2
SMILES:   s1c2c3c(sc2c2c1cccc2)cccc3
InChI:   InChI=1/C14H8S2/c1-3-7-11-9(5-1)13-14(15-11)10-6-2-4-8-12(10)16-13/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.35 g/mol  logS: -6.20122  SlogP: 5.2692  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.54615e-08  Sterimol/B1: 2.18339  Sterimol/B2: 2.18695  Sterimol/B3: 3.21708
  Sterimol/B4: 5.1172  Sterimol/L: 14.0309 
 
 Surface and Volume Properties
  Accessible surface: 427.748  Positive charged surface: 183.767  Negative charged surface: 243.98  Volume: 220.125
  Hydrophobic surface: 427.748  Hydrophilic surface: 0
 
 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.