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ENAMINE-ZINC04292010

 MMsINC code: MMs01538123
Type: Neutral
Formula: C20H15BrN2OS
SMILES:   Brc1ccc(cc1)C1=NN2C(C1)c1c(OC2c2sccc2)cccc1
InChI:   InChI=1/C20H15BrN2OS/c21-14-9-7-13(8-10-14)16-12-17-15-4-1-2-5-18(15)24-20(23(17)22-16)19-6-3-11-25-19/h1-11,17,20H,12H2/t17-,20+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.323 g/mol  logS: -6.101  SlogP: 5.9439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111939  Sterimol/B1: 2.45955  Sterimol/B2: 3.97889  Sterimol/B3: 4.05302
  Sterimol/B4: 9.16364  Sterimol/L: 16.478 
 
 Surface and Volume Properties
  Accessible surface: 609.366  Positive charged surface: 273.226  Negative charged surface: 336.14  Volume: 342.875
  Hydrophobic surface: 577.505  Hydrophilic surface: 31.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.