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MAYBRIDGE-ZINC02144098

MMsINC code: MMs02158367

Type: Neutral
Formula: C21H14O2S
SMILES:   S(c1c2c(cccc2C(O)=O)ccc1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C21H14O2S/c22-21(23)17-11-3-8-15-9-5-13-19(20(15)17)24-18-12-4-7-14-6-1-2-10-16(14)18/h1-13H,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=125.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.407 g/mol  logS: -7.9553  SlogP: 5.8424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179315  Sterimol/B1: 2.66582  Sterimol/B2: 2.89684  Sterimol/B3: 5.76812
  Sterimol/B4: 6.97826  Sterimol/L: 14.5085 
 
 Surface and Volume Properties
  Accessible surface: 548.847  Positive charged surface: 274.708  Negative charged surface: 256.045  Volume: 308.375
  Hydrophobic surface: 464.57  Hydrophilic surface: 84.277
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs02158368
MAYBRIDGE-ZINC02144098