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NANOSIN-ZINC04397580

 MMsINC code: MMs02205968
Type: Neutral
Formula: C22H20BrN3OS
SMILES:   Brc1ccc(cc1)-c1nc(sc1)C1=Cc2c(OC1=N)cc(N(CC)CC)cc2
InChI:   InChI=1/C22H20BrN3OS/c1-3-26(4-2)17-10-7-15-11-18(21(24)27-20(15)12-17)22-25-19(13-28-22)14-5-8-16(23)9-6-14/h5-13,24H,3-4H2,1-2H3/b24-21-

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Potential Energy
Epot(MMFF94)=115.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.392 g/mol  logS: -7.5181  SlogP: 6.32907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129393  Sterimol/B1: 2.21003  Sterimol/B2: 3.76774  Sterimol/B3: 3.94411
  Sterimol/B4: 6.38222  Sterimol/L: 21.2007 
 
 Surface and Volume Properties
  Accessible surface: 680.21  Positive charged surface: 347.48  Negative charged surface: 332.73  Volume: 392.5
  Hydrophobic surface: 550.237  Hydrophilic surface: 129.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.