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NCID-ZINC01763634

MMsINC code: MMs02368622

Type: Ionized
Formula: C19H11O2S-
SMILES:   s1cc(-c2c3c(cc4c2cccc4)cccc3)c(c1)C(=O)[O-]
InChI:   InChI=1/C19H12O2S/c20-19(21)17-11-22-10-16(17)18-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)18/h1-11H,(H,20,21)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.3347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.361 g/mol  logS: -7.45062  SlogP: 4.085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160952  Sterimol/B1: 3.2194  Sterimol/B2: 4.19737  Sterimol/B3: 4.36989
  Sterimol/B4: 8.39345  Sterimol/L: 12.2943 
 
 Surface and Volume Properties
  Accessible surface: 494.606  Positive charged surface: 212.768  Negative charged surface: 269.557  Volume: 280.25
  Hydrophobic surface: 420.738  Hydrophilic surface: 73.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02368621
NCID-ZINC01763634