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ENAMINE-ZINC03508199

 MMsINC code: MMs01481142
Type: Neutral
Formula: C21H19N3O4S
SMILES:   S(CC(=O)c1cc2NC(=O)COc2cc1)C1=Nc2c(cccc2)C(=O)N1C(C)C
InChI:   InChI=1/C21H19N3O4S/c1-12(2)24-20(27)14-5-3-4-6-15(14)23-21(24)29-11-17(25)13-7-8-18-16(9-13)22-19(26)10-28-18/h3-9,12H,10-11H2,1-2H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.466 g/mol  logS: -6.28828  SlogP: 3.4853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211933  Sterimol/B1: 2.35463  Sterimol/B2: 2.59294  Sterimol/B3: 4.89247
  Sterimol/B4: 9.338  Sterimol/L: 18.454 
 
 Surface and Volume Properties
  Accessible surface: 656.346  Positive charged surface: 387.138  Negative charged surface: 269.209  Volume: 367.625
  Hydrophobic surface: 448.533  Hydrophilic surface: 207.813
 
 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.