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PUBCHEM-ZINC05720981

 MMsINC code: MMs03358631
Type: Neutral
Formula: C19H14N2O3S
SMILES:   s1cc(c2c1N=CN(C(C(O)=O)C)C2=O)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H14N2O3S/c1-11(19(23)24)21-10-20-17-16(18(21)22)15(9-25-17)14-7-6-12-4-2-3-5-13(12)8-14/h2-11H,1H3,(H,23,24)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.398 g/mol  logS: -6.57406  SlogP: 4.157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792627  Sterimol/B1: 2.27019  Sterimol/B2: 3.26939  Sterimol/B3: 5.13649
  Sterimol/B4: 7.34851  Sterimol/L: 15.369 
 
 Surface and Volume Properties
  Accessible surface: 561.833  Positive charged surface: 283.205  Negative charged surface: 267.6  Volume: 312.875
  Hydrophobic surface: 408.507  Hydrophilic surface: 153.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03358632
PUBCHEM-ZINC05720981