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PUBCHEM-ZINC01073762

 MMsINC code: MMs02764452
Type: Neutral
Formula: C21H18BrN3OS
SMILES:   Brc1ccccc1COc1nc(c2c(CN(CC2)C)c1C#N)-c1sccc1
InChI:   InChI=1/C21H18BrN3OS/c1-25-9-8-15-17(12-25)16(11-23)21(24-20(15)19-7-4-10-27-19)26-13-14-5-2-3-6-18(14)22/h2-7,10H,8-9,12-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.365 g/mol  logS: -5.77065  SlogP: 5.54395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198707  Sterimol/B1: 2.98202  Sterimol/B2: 3.10763  Sterimol/B3: 3.15957
  Sterimol/B4: 10.0741  Sterimol/L: 16.8368 
 
 Surface and Volume Properties
  Accessible surface: 644.412  Positive charged surface: 341.557  Negative charged surface: 302.854  Volume: 372
  Hydrophobic surface: 558.842  Hydrophilic surface: 85.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs02764453
PUBCHEM-ZINC01073762