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NCID-ZINC01657321

 MMsINC code: MMs02295471
Type: Neutral
Formula: C17H14S
SMILES:   S(Cc1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H14S/c1-2-6-14(7-3-1)13-18-17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.365 g/mol  logS: -6.05206  SlogP: 5.3985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456204  Sterimol/B1: 3.61719  Sterimol/B2: 3.61802  Sterimol/B3: 3.73785
  Sterimol/B4: 4.52203  Sterimol/L: 16.7821 
 
 Surface and Volume Properties
  Accessible surface: 495.183  Positive charged surface: 248.597  Negative charged surface: 236.061  Volume: 256
  Hydrophobic surface: 462.386  Hydrophilic surface: 32.797
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.