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NCID-ZINC01653390

 MMsINC code: MMs02292425
Type: Neutral
Formula: C13H10OS3
SMILES:   S1c2c(S(=O)c3c(SC1)cccc3)cccc2
InChI:   InChI=1/C13H10OS3/c14-17-12-7-3-1-5-10(12)15-9-16-11-6-2-4-8-13(11)17/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.42 g/mol  logS: -5.39605  SlogP: 4.0086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136806  Sterimol/B1: 2.13709  Sterimol/B2: 3.58936  Sterimol/B3: 4.88922
  Sterimol/B4: 5.73202  Sterimol/L: 11.8066 
 
 Surface and Volume Properties
  Accessible surface: 427.341  Positive charged surface: 221.48  Negative charged surface: 205.861  Volume: 237
  Hydrophobic surface: 321.583  Hydrophilic surface: 105.758
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.