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NCID-ZINC04775613

 MMsINC code: MMs02404135
Type: Neutral
Formula: C10H18S
SMILES:   SC1(C2CC(CC1)C2(C)C)C
InChI:   InChI=1/C10H18S/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.32 g/mol  logS: -3.50752  SlogP: 3.131  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.455288  Sterimol/B1: 2.49968  Sterimol/B2: 2.58904  Sterimol/B3: 5.00505
  Sterimol/B4: 5.17942  Sterimol/L: 9.78652 
 
 Surface and Volume Properties
  Accessible surface: 354.585  Positive charged surface: 187.523  Negative charged surface: 101.759  Volume: 185.125
  Hydrophobic surface: 266.247  Hydrophilic surface: 88.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.