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NCID-ZINC05812601

 MMsINC code: MMs02501678
Type: Neutral
Formula: C12H18O2S3
SMILES:   S(SCCCCCS(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C12H18O2S3/c1-11-5-7-12(8-6-11)16-15-9-3-2-4-10-17(13)14/h5-8H,2-4,9-10H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=33.2112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.472 g/mol  logS: -4.75934  SlogP: 3.56162  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0656076  Sterimol/B1: 2.53385  Sterimol/B2: 2.54696  Sterimol/B3: 5.1059
  Sterimol/B4: 6.21941  Sterimol/L: 17.4861 
 
 Surface and Volume Properties
  Accessible surface: 541.461  Positive charged surface: 319.104  Negative charged surface: 222.358  Volume: 266.625
  Hydrophobic surface: 396.345  Hydrophilic surface: 145.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02501679
NCID-ZINC05812601