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PUBCHEM-ZINC02168115

 MMsINC code: MMs02879438
Type: Neutral
Formula: C16H14S
SMILES:   s1c2CCCCc2c2c3c(ccc12)cccc3
InChI:   InChI=1/C16H14S/c1-2-6-12-11(5-1)9-10-15-16(12)13-7-3-4-8-14(13)17-15/h1-2,5-6,9-10H,3-4,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.354 g/mol  logS: -5.852  SlogP: 4.93324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298568  Sterimol/B1: 2.90746  Sterimol/B2: 3.00336  Sterimol/B3: 3.19746
  Sterimol/B4: 6.83903  Sterimol/L: 12.6933 
 
 Surface and Volume Properties
  Accessible surface: 435.595  Positive charged surface: 248.669  Negative charged surface: 170.32  Volume: 237
  Hydrophobic surface: 435.595  Hydrophilic surface: 0
 
 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.