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ASINEX-ZINC04712863

 MMsINC code: MMs00362319
Type: Neutral
Formula: C20H17BrN2OS
SMILES:   Brc1cc(N2N=C(CC2c2ccccc2OC)c2sccc2)ccc1
InChI:   InChI=1/C20H17BrN2OS/c1-24-19-9-3-2-8-16(19)18-13-17(20-10-5-11-25-20)22-23(18)15-7-4-6-14(21)12-15/h2-12,18H,13H2,1H3/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.339 g/mol  logS: -6.12739  SlogP: 5.9704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151315  Sterimol/B1: 2.27557  Sterimol/B2: 2.48527  Sterimol/B3: 6.3307
  Sterimol/B4: 10.37  Sterimol/L: 14.8116 
 
 Surface and Volume Properties
  Accessible surface: 616.744  Positive charged surface: 312.893  Negative charged surface: 303.852  Volume: 354.75
  Hydrophobic surface: 602.391  Hydrophilic surface: 14.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.