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PUBCHEM-ZINC05765372

 MMsINC code: MMs03378962
Type: Neutral
Formula: C10H16S
SMILES:   S=C1C(C2CC1(CC2)C)(C)C
InChI:   InChI=1/C10H16S/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.304 g/mol  logS: -2.71165  SlogP: 3.2025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.393457  Sterimol/B1: 2.65603  Sterimol/B2: 3.0567  Sterimol/B3: 4.95559
  Sterimol/B4: 5.44443  Sterimol/L: 9.15962 
 
 Surface and Volume Properties
  Accessible surface: 353.672  Positive charged surface: 220.641  Negative charged surface: 133.031  Volume: 179.875
  Hydrophobic surface: 250.428  Hydrophilic surface: 103.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.