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IBS-ZINC02446847

 MMsINC code: MMs01867197
Type: Tautomer
Formula: C15H12BrN5S
SMILES:   Brc1cc2[nH]c(SCc3[nH]c4c(n3)cccc4)nc2nc1C
InChI:   InChI=1/C15H12BrN5S/c1-8-9(16)6-12-14(17-8)21-15(20-12)22-7-13-18-10-4-2-3-5-11(10)19-13/h2-6H,7H2,1H3,(H,18,19)(H,17,20,21)

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Potential Energy
Epot(MMFF94)=45.1838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.266 g/mol  logS: -6.82984  SlogP: 4.46382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359018  Sterimol/B1: 2.38094  Sterimol/B2: 3.91211  Sterimol/B3: 3.99732
  Sterimol/B4: 5.97274  Sterimol/L: 19.3264 
 
 Surface and Volume Properties
  Accessible surface: 570.176  Positive charged surface: 288.134  Negative charged surface: 282.042  Volume: 298.25
  Hydrophobic surface: 412.25  Hydrophilic surface: 157.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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MMs01867196
IBS-ZINC02446847