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PUBCHEM-ZINC03735684

 MMsINC code: MMs03063625
Type: Neutral
Formula: C18H23BrN2OS
SMILES:   Brc1cc(C(N2CCCNCC2)c2ccsc2)c(OCC)cc1
InChI:   InChI=1/C18H23BrN2OS/c1-2-22-17-5-4-15(19)12-16(17)18(14-6-11-23-13-14)21-9-3-7-20-8-10-21/h4-6,11-13,18,20H,2-3,7-10H2,1H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=88.6495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.365 g/mol  logS: -4.26351  SlogP: 4.3895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224965  Sterimol/B1: 2.41363  Sterimol/B2: 5.11745  Sterimol/B3: 7.01439
  Sterimol/B4: 7.07986  Sterimol/L: 13.6291 
 
 Surface and Volume Properties
  Accessible surface: 578.97  Positive charged surface: 339.226  Negative charged surface: 239.744  Volume: 344.625
  Hydrophobic surface: 533.823  Hydrophilic surface: 45.147
 
 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


MMs03063626
PUBCHEM-ZINC03735684