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PUBCHEM-ZINC05782781

 MMsINC code: MMs03384057
Type: Neutral
Formula: C10H10S
SMILES:   s1c2c(cccc2C)c(c1)C
InChI:   InChI=1/C10H10S/c1-7-4-3-5-9-8(2)6-11-10(7)9/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.256 g/mol  logS: -3.20625  SlogP: 3.51814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258398  Sterimol/B1: 2.51204  Sterimol/B2: 2.5126  Sterimol/B3: 3.41567
  Sterimol/B4: 5.72473  Sterimol/L: 10.7121 
 
 Surface and Volume Properties
  Accessible surface: 351.366  Positive charged surface: 181.96  Negative charged surface: 164.096  Volume: 167.125
  Hydrophobic surface: 351.366  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.