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IFLAB-ZINC01784727

MMsINC code: MMs01985942

Type: Neutral
Formula: C19H19N3O4S
SMILES:   s1c2N=CN(C(C(O)=O)C)C(=O)c2c(C)c1C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C19H19N3O4S/c1-9-5-6-13(10(2)7-9)21-16(23)15-11(3)14-17(27-15)20-8-22(18(14)24)12(4)19(25)26/h5-8,12H,1-4H3,(H,21,23)(H,25,26)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.0311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.444 g/mol  logS: -5.18757  SlogP: 3.51436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265456  Sterimol/B1: 3.27488  Sterimol/B2: 3.40736  Sterimol/B3: 3.66856
  Sterimol/B4: 5.50571  Sterimol/L: 19.7445 
 
 Surface and Volume Properties
  Accessible surface: 633.883  Positive charged surface: 356.833  Negative charged surface: 277.049  Volume: 345.75
  Hydrophobic surface: 448.184  Hydrophilic surface: 185.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01985943
IFLAB-ZINC01784727