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MAYBRIDGE-ZINC01034184

 MMsINC code: MMs02150651
Type: Neutral
Formula: C19H19N3O5S
SMILES:   s1cccc1C(=O)N1CCNC(=O)C1CC(=O)Nc1cc(ccc1)C(OC)=O
InChI:   InChI=1/C19H19N3O5S/c1-27-19(26)12-4-2-5-13(10-12)21-16(23)11-14-17(24)20-7-8-22(14)18(25)15-6-3-9-28-15/h2-6,9-10,14H,7-8,11H2,1H3,(H,20,24)(H,21,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.443 g/mol  logS: -3.81318  SlogP: 1.5041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085273  Sterimol/B1: 3.75028  Sterimol/B2: 3.86369  Sterimol/B3: 4.45744
  Sterimol/B4: 7.39739  Sterimol/L: 16.8931 
 
 Surface and Volume Properties
  Accessible surface: 617.288  Positive charged surface: 386.99  Negative charged surface: 230.298  Volume: 353.375
  Hydrophobic surface: 457.127  Hydrophilic surface: 160.161
 
 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: no related molecules available.