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NCID-ZINC01857528

 MMsINC code: MMs02372557
Type: Neutral
Formula: C14H10OS
SMILES:   s1c2c(cccc2)c(O)c1-c1ccccc1
InChI:   InChI=1/C14H10OS/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9,15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.299 g/mol  logS: -4.91854  SlogP: 4.2739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366251  Sterimol/B1: 2.7479  Sterimol/B2: 2.8269  Sterimol/B3: 3.75977
  Sterimol/B4: 3.92087  Sterimol/L: 14.1098 
 
 Surface and Volume Properties
  Accessible surface: 431.539  Positive charged surface: 217  Negative charged surface: 208.96  Volume: 215.25
  Hydrophobic surface: 395.027  Hydrophilic surface: 36.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.