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PUBCHEM-ZINC06812515

 MMsINC code: MMs03864494
Type: Neutral
Formula: C18H18OS2
SMILES:   s1c(ccc1\C=C/1\CCC\C(=C/c2sc(cc2)C)\C\1=O)C
InChI:   InChI=1/C18H18OS2/c1-12-6-8-16(20-12)10-14-4-3-5-15(18(14)19)11-17-9-7-13(2)21-17/h6-11H,3-5H2,1-2H3/b14-10-,15-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.473 g/mol  logS: -5.15653  SlogP: 5.64644  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159876  Sterimol/B1: 2.55488  Sterimol/B2: 2.88673  Sterimol/B3: 5.70804
  Sterimol/B4: 7.14174  Sterimol/L: 12.4821 
 
 Surface and Volume Properties
  Accessible surface: 521.553  Positive charged surface: 311.996  Negative charged surface: 209.557  Volume: 302.5
  Hydrophobic surface: 520.16  Hydrophilic surface: 1.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.