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PUBCHEM-ZINC03703020

 MMsINC code: MMs03049799
Type: Ionized
Formula: C17H23BrN2OS+2
SMILES:   Brc1sc(cc1)C1[NH2+]CCc2c1ccc(OCC[NH+](C)C)c2
InChI:   InChI=1/C17H21BrN2OS/c1-20(2)9-10-21-13-3-4-14-12(11-13)7-8-19-17(14)15-5-6-16(18)22-15/h3-6,11,17,19H,7-10H2,1-2H3/p+2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.354 g/mol  logS: -4.18496  SlogP: 1.33827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636777  Sterimol/B1: 2.10615  Sterimol/B2: 5.09543  Sterimol/B3: 5.81265
  Sterimol/B4: 6.21568  Sterimol/L: 16.4021 
 
 Surface and Volume Properties
  Accessible surface: 626.303  Positive charged surface: 422.236  Negative charged surface: 204.067  Volume: 342.375
  Hydrophobic surface: 533.986  Hydrophilic surface: 92.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs03049798
PUBCHEM-ZINC03703020