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ENAMINE-ZINC03888598

 MMsINC code: MMs01529684
Type: Neutral
Formula: C10H16S
SMILES:   SC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C10H16S/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,11H,1-6H2/t7-,8+,9-,10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.304 g/mol  logS: -3.40548  SlogP: 2.885  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.71072  Sterimol/B1: 2.38895  Sterimol/B2: 3.31319  Sterimol/B3: 4.47333
  Sterimol/B4: 4.87757  Sterimol/L: 9.11933 
 
 Surface and Volume Properties
  Accessible surface: 337.495  Positive charged surface: 246.349  Negative charged surface: 91.1458  Volume: 169.75
  Hydrophobic surface: 289.804  Hydrophilic surface: 47.691
 
 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.