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ASINEX-ZINC00843658

 MMsINC code: MMs00188954
Type: Neutral
Formula: C17H17BrN2OS
SMILES:   Brc1cc2C3N(N=C(C3)c3sccc3)C(Oc2cc1)C(C)C
InChI:   InChI=1/C17H17BrN2OS/c1-10(2)17-20-14(9-13(19-20)16-4-3-7-22-16)12-8-11(18)5-6-15(12)21-17/h3-8,10,14,17H,9H2,1-2H3/t14-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=77.3805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.306 g/mol  logS: -5.06385  SlogP: 5.1317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106486  Sterimol/B1: 2.47179  Sterimol/B2: 3.26497  Sterimol/B3: 3.65902
  Sterimol/B4: 10.1823  Sterimol/L: 13.9154 
 
 Surface and Volume Properties
  Accessible surface: 573.067  Positive charged surface: 272.221  Negative charged surface: 300.846  Volume: 316.625
  Hydrophobic surface: 509.129  Hydrophilic surface: 63.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.