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NCID-ZINC05120919

MMsINC code: MMs02443129

Type: Tautomer
Formula: C14H10O2S
SMILES:   s1cccc1/C(/O)=C\1/Cc2c(cccc2)C/1=O
InChI:   InChI=1/C14H10O2S/c15-13-10-5-2-1-4-9(10)8-11(13)14(16)12-6-3-7-17-12/h1-7,16H,8H2/b14-11-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.7423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.298 g/mol  logS: -3.63772  SlogP: 3.45617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00542114  Sterimol/B1: 2.37728  Sterimol/B2: 2.37882  Sterimol/B3: 3.00146
  Sterimol/B4: 5.78856  Sterimol/L: 14.3006 
 
 Surface and Volume Properties
  Accessible surface: 434.221  Positive charged surface: 210.739  Negative charged surface: 223.482  Volume: 224.25
  Hydrophobic surface: 360.86  Hydrophilic surface: 73.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs02443126
NCID-ZINC05120919