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PUBCHEM-ZINC05337406

 MMsINC code: MMs03243978
Type: Neutral
Formula: C12H16S
SMILES:   S(C(CC=C)CC)c1ccccc1
InChI:   InChI=1/C12H16S/c1-3-8-11(4-2)13-12-9-6-5-7-10-12/h3,5-7,9-11H,1,4,8H2,2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.326 g/mol  logS: -3.62686  SlogP: 4.1334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247319  Sterimol/B1: 2.37257  Sterimol/B2: 3.64232  Sterimol/B3: 4.25754
  Sterimol/B4: 8.32166  Sterimol/L: 10.6358 
 
 Surface and Volume Properties
  Accessible surface: 417.245  Positive charged surface: 243.962  Negative charged surface: 173.283  Volume: 208.25
  Hydrophobic surface: 325.993  Hydrophilic surface: 91.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.