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ASINEX-ZINC02968080

 MMsINC code: MMs00282414
Type: Neutral
Formula: C15H11BrN4S
SMILES:   Brc1cc2nc(SCc3[nH]c4c(n3)cccc4)[nH]c2cc1
InChI:   InChI=1/C15H11BrN4S/c16-9-5-6-12-13(7-9)20-15(19-12)21-8-14-17-10-3-1-2-4-11(10)18-14/h1-7H,8H2,(H,17,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=31.0195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.251 g/mol  logS: -6.53753  SlogP: 4.7604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404761  Sterimol/B1: 3.29102  Sterimol/B2: 3.8796  Sterimol/B3: 4.61217
  Sterimol/B4: 4.64496  Sterimol/L: 18.482 
 
 Surface and Volume Properties
  Accessible surface: 562.734  Positive charged surface: 264.763  Negative charged surface: 297.971  Volume: 286
  Hydrophobic surface: 422.83  Hydrophilic surface: 139.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00282415
ASINEX-ZINC02968080