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ENAMINE-ZINC03264894

 MMsINC code: MMs01339025
Type: Neutral
Formula: C22H15N3O3S
SMILES:   s1c2c(nc1NC(=O)c1ccc(N3C(=O)CCC3=O)cc1)c1c(cc2)cccc1
InChI:   InChI=1/C22H15N3O3S/c26-18-11-12-19(27)25(18)15-8-5-14(6-9-15)21(28)24-22-23-20-16-4-2-1-3-13(16)7-10-17(20)29-22/h1-10H,11-12H2,(H,23,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.446 g/mol  logS: -6.91569  SlogP: 4.3552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116439  Sterimol/B1: 3.27436  Sterimol/B2: 3.67614  Sterimol/B3: 3.87279
  Sterimol/B4: 6.68523  Sterimol/L: 20.5088 
 
 Surface and Volume Properties
  Accessible surface: 651.113  Positive charged surface: 333.539  Negative charged surface: 306.503  Volume: 354.875
  Hydrophobic surface: 501.678  Hydrophilic surface: 149.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.