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ENAMINE-ZINC03507288

 MMsINC code: MMs01480524
Type: Neutral
Formula: C19H15N3O4S
SMILES:   S(CC(=O)c1cc2NC(=O)COc2cc1)C1=Nc2c(cccc2)C(=O)N1C
InChI:   InChI=1/C19H15N3O4S/c1-22-18(25)12-4-2-3-5-13(12)21-19(22)27-10-15(23)11-6-7-16-14(8-11)20-17(24)9-26-16/h2-8H,9-10H2,1H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.412 g/mol  logS: -5.63386  SlogP: 2.7067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00658336  Sterimol/B1: 1.969  Sterimol/B2: 2.55187  Sterimol/B3: 2.86294
  Sterimol/B4: 8.95006  Sterimol/L: 18.7341 
 
 Surface and Volume Properties
  Accessible surface: 607.607  Positive charged surface: 365.292  Negative charged surface: 242.315  Volume: 332.375
  Hydrophobic surface: 417.854  Hydrophilic surface: 189.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.