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PUBCHEM-ZINC00968711

 MMsINC code: MMs02746240
Type: Neutral
Formula: C13H10S
SMILES:   s1c2Cc3c(C=Cc2cc1)cccc3
InChI:   InChI=1/C13H10S/c1-2-4-12-9-13-11(7-8-14-13)6-5-10(12)3-1/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.289 g/mol  logS: -3.59626  SlogP: 3.82267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138265  Sterimol/B1: 2.53392  Sterimol/B2: 3.34024  Sterimol/B3: 4.22786
  Sterimol/B4: 5.11367  Sterimol/L: 11.5276 
 
 Surface and Volume Properties
  Accessible surface: 392.301  Positive charged surface: 197.064  Negative charged surface: 195.237  Volume: 196.875
  Hydrophobic surface: 392.301  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.