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ANALYTICONDISCOVERY-ZINC04260260

 MMsINC code: MMs00034332
Type: Neutral
Formula: C19H19N3O4S
SMILES:   s1cccc1C(=O)N1CC2N(CC1)C(=O)C(NC2=O)Cc1ccc(O)cc1
InChI:   InChI=1/C19H19N3O4S/c23-13-5-3-12(4-6-13)10-14-18(25)22-8-7-21(11-15(22)17(24)20-14)19(26)16-2-1-9-27-16/h1-6,9,14-15,23H,7-8,10-11H2,(H,20,24)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.444 g/mol  logS: -3.23594  SlogP: 0.84777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531072  Sterimol/B1: 2.83022  Sterimol/B2: 3.04702  Sterimol/B3: 4.00486
  Sterimol/B4: 8.24863  Sterimol/L: 15.9005 
 
 Surface and Volume Properties
  Accessible surface: 595.445  Positive charged surface: 344.869  Negative charged surface: 250.576  Volume: 337.5
  Hydrophobic surface: 421.693  Hydrophilic surface: 173.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.