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NCID-ZINC01715951

 MMsINC code: MMs02341675
Type: Neutral
Formula: C15H22S2
SMILES:   S1CCCSC1(Cc1c(cc(cc1C)C)C)C
InChI:   InChI=1/C15H22S2/c1-11-8-12(2)14(13(3)9-11)10-15(4)16-6-5-7-17-15/h8-9H,5-7,10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.473 g/mol  logS: -5.55921  SlogP: 4.74063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30458  Sterimol/B1: 3.18104  Sterimol/B2: 4.73363  Sterimol/B3: 4.75972
  Sterimol/B4: 5.17251  Sterimol/L: 12.1953 
 
 Surface and Volume Properties
  Accessible surface: 465.627  Positive charged surface: 312.407  Negative charged surface: 153.22  Volume: 270.125
  Hydrophobic surface: 427.675  Hydrophilic surface: 37.952
 
 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.