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PUBCHEM-ZINC03703020

 MMsINC code: MMs03049798
Type: Neutral
Formula: C17H21BrN2OS
SMILES:   Brc1sc(cc1)C1NCCc2c1ccc(OCCN(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/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=78.8001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.338 g/mol  logS: -4.23374  SlogP: 3.78157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656989  Sterimol/B1: 2.14678  Sterimol/B2: 5.5619  Sterimol/B3: 5.74051
  Sterimol/B4: 5.89608  Sterimol/L: 16.4566 
 
 Surface and Volume Properties
  Accessible surface: 610.97  Positive charged surface: 397.624  Negative charged surface: 213.345  Volume: 331.25
  Hydrophobic surface: 583.244  Hydrophilic surface: 27.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03049799
PUBCHEM-ZINC03703020