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AURORAFEINCHEMIE-ZINC06745698

 MMsINC code: MMs00481065
Type: Neutral
Formula: C19H19N3O4S
SMILES:   S(=O)(=O)(N\N=C(/C)\C=1C(=O)N(c2c(cccc2)C=1O)C)c1ccc(cc1)C
InChI:   InChI=1/C19H19N3O4S/c1-12-8-10-14(11-9-12)27(25,26)21-20-13(2)17-18(23)15-6-4-5-7-16(15)22(3)19(17)24/h4-11,21,23H,1-3H3/b20-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.444 g/mol  logS: -4.72715  SlogP: 2.59492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106583  Sterimol/B1: 2.22683  Sterimol/B2: 3.81267  Sterimol/B3: 4.35637
  Sterimol/B4: 8.25509  Sterimol/L: 15.9325 
 
 Surface and Volume Properties
  Accessible surface: 626.57  Positive charged surface: 362.552  Negative charged surface: 264.018  Volume: 344.625
  Hydrophobic surface: 489.423  Hydrophilic surface: 137.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.