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IBS-ZINC02241476

MMsINC code: MMs01813437

Type: Neutral
Formula: C21H16N2O2S
SMILES:   S(c1ccccc1)c1nc(nc2c1cccc2)-c1cccc(OC)c1O
InChI:   InChI=1/C21H16N2O2S/c1-25-18-13-7-11-16(19(18)24)20-22-17-12-6-5-10-15(17)21(23-20)26-14-8-3-2-4-9-14/h2-13,24H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.437 g/mol  logS: -7.66503  SlogP: 5.1622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930704  Sterimol/B1: 3.38701  Sterimol/B2: 4.69985  Sterimol/B3: 5.93641
  Sterimol/B4: 7.22727  Sterimol/L: 14.8367 
 
 Surface and Volume Properties
  Accessible surface: 609.772  Positive charged surface: 353.497  Negative charged surface: 246.55  Volume: 336.5
  Hydrophobic surface: 519.37  Hydrophilic surface: 90.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.