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PUBCHEM-ZINC01073762

 MMsINC code: MMs02764453
Type: Ionized
Formula: C21H19BrN3OS+
SMILES:   Brc1ccccc1COc1nc(c2c(C[NH+](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/p+1

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Potential Energy
Epot(MMFF94)=66.7645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.373 g/mol  logS: -5.74626  SlogP: 4.12685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288723  Sterimol/B1: 3.28124  Sterimol/B2: 3.35975  Sterimol/B3: 3.66971
  Sterimol/B4: 9.97358  Sterimol/L: 17.1968 
 
 Surface and Volume Properties
  Accessible surface: 661.363  Positive charged surface: 361.114  Negative charged surface: 300.249  Volume: 381.625
  Hydrophobic surface: 541.948  Hydrophilic surface: 119.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02764452
PUBCHEM-ZINC01073762