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ENAMINE-ZINC04204343

 MMsINC code: MMs01533315
Type: Neutral
Formula: C11H15S-
SMILES:   [S-]c1c(C)c(C)c(C)c(C)c1C
InChI:   InChI=1/C11H16S/c1-6-7(2)9(4)11(12)10(5)8(6)3/h12H,1-5H3/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.307 g/mol  logS: -4.27936  SlogP: 3.1345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624623  Sterimol/B1: 1.969  Sterimol/B2: 2.2382  Sterimol/B3: 2.62469
  Sterimol/B4: 8.52185  Sterimol/L: 9.66653 
 
 Surface and Volume Properties
  Accessible surface: 384.063  Positive charged surface: 216.53  Negative charged surface: 167.533  Volume: 195.25
  Hydrophobic surface: 327.821  Hydrophilic surface: 56.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  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


MMs01533316
ENAMINE-ZINC04204343