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NCID-ZINC05812603

 MMsINC code: MMs02501680
Type: Neutral
Formula: C11H16O2S3
SMILES:   S(SCCCCCS(O)=O)c1ccccc1
InChI:   InChI=1/C11H16O2S3/c12-16(13)10-6-2-5-9-14-15-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.445 g/mol  logS: -4.28542  SlogP: 3.2532  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0664971  Sterimol/B1: 2.577  Sterimol/B2: 3.17351  Sterimol/B3: 5.08838
  Sterimol/B4: 5.2178  Sterimol/L: 16.4192 
 
 Surface and Volume Properties
  Accessible surface: 515.446  Positive charged surface: 296.609  Negative charged surface: 218.837  Volume: 249.875
  Hydrophobic surface: 369.097  Hydrophilic surface: 146.349
 
 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


MMs02501681
NCID-ZINC05812603