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SIAL-ZINC04528526

 MMsINC code: MMs03916947
Type: Neutral
Formula: C22H25BrN4OS
SMILES:   Brc1ccc(cc1)C1=NN(CN2CCCCC2)C(=S)N1c1ccc(OCC)cc1
InChI:   InChI=1/C22H25BrN4OS/c1-2-28-20-12-10-19(11-13-20)27-21(17-6-8-18(23)9-7-17)24-26(22(27)29)16-25-14-4-3-5-15-25/h6-13H,2-5,14-16H2,1H3

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Potential Energy
Epot(MMFF94)=124.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.439 g/mol  logS: -6.78743  SlogP: 5.0599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690578  Sterimol/B1: 2.55308  Sterimol/B2: 3.67965  Sterimol/B3: 4.2255
  Sterimol/B4: 10.7389  Sterimol/L: 18.7316 
 
 Surface and Volume Properties
  Accessible surface: 723.082  Positive charged surface: 431.104  Negative charged surface: 291.978  Volume: 417.625
  Hydrophobic surface: 616.617  Hydrophilic surface: 106.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.