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ENAMINE-ZINC03182044

MMsINC code: MMs01297978

Type: Neutral
Formula: C18H12N2O2S
SMILES:   s1c2c(nc1C)cc(cc2)-c1nc2c(cccc2)c(c1)C(O)=O
InChI:   InChI=1/C18H12N2O2S/c1-10-19-16-8-11(6-7-17(16)23-10)15-9-13(18(21)22)12-4-2-3-5-14(12)20-15/h2-9H,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.8717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.372 g/mol  logS: -5.0154  SlogP: 4.51812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0028607  Sterimol/B1: 2.17975  Sterimol/B2: 2.51072  Sterimol/B3: 4.21855
  Sterimol/B4: 6.74612  Sterimol/L: 16.4019 
 
 Surface and Volume Properties
  Accessible surface: 539.956  Positive charged surface: 274.478  Negative charged surface: 254.583  Volume: 287.125
  Hydrophobic surface: 409.81  Hydrophilic surface: 130.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs01297979
ENAMINE-ZINC03182044