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CHEMDIV-ZINC05136758

 MMsINC code: MMs00991171
Type: Neutral
Formula: C18H22BrN3OS
SMILES:   Brc1cc2sc(nc2cc1)N1CCC(CC1)C(=O)NC1CCCC1
InChI:   InChI=1/C18H22BrN3OS/c19-13-5-6-15-16(11-13)24-18(21-15)22-9-7-12(8-10-22)17(23)20-14-3-1-2-4-14/h5-6,11-12,14H,1-4,7-10H2,(H,20,23)

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Potential Energy
Epot(MMFF94)=71.7477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.364 g/mol  logS: -5.12688  SlogP: 4.334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335653  Sterimol/B1: 2.88594  Sterimol/B2: 3.3786  Sterimol/B3: 4.21798
  Sterimol/B4: 4.63314  Sterimol/L: 20.7873 
 
 Surface and Volume Properties
  Accessible surface: 635.431  Positive charged surface: 381.527  Negative charged surface: 253.904  Volume: 349.25
  Hydrophobic surface: 572.382  Hydrophilic surface: 63.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.