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ENAMINE-ZINC03413599

 MMsINC code: MMs01427473
Type: Neutral
Formula: C19H19N3O4S
SMILES:   s1ccc(C(=O)N)c1NC(=O)c1cc2c(cc1)C(=O)N(CCC(C)C)C2=O
InChI:   InChI=1/C19H19N3O4S/c1-10(2)5-7-22-18(25)12-4-3-11(9-14(12)19(22)26)16(24)21-17-13(15(20)23)6-8-27-17/h3-4,6,8-10H,5,7H2,1-2H3,(H2,20,23)(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.444 g/mol  logS: -5.68127  SlogP: 2.7414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221892  Sterimol/B1: 2.12343  Sterimol/B2: 4.08451  Sterimol/B3: 4.63809
  Sterimol/B4: 4.99416  Sterimol/L: 19.9384 
 
 Surface and Volume Properties
  Accessible surface: 634.495  Positive charged surface: 356.377  Negative charged surface: 278.119  Volume: 346
  Hydrophobic surface: 391.572  Hydrophilic surface: 242.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.