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PUBCHEM-ZINC06528321

 MMsINC code: MMs03784135
Type: Neutral
Formula: C15H17BrN4OS
SMILES:   Brc1cc2c([nH]c(O)c2N=NC(=S)NC2CCCCC2)cc1
InChI:   InChI=1/C15H17BrN4OS/c16-9-6-7-12-11(8-9)13(14(21)18-12)19-20-15(22)17-10-4-2-1-3-5-10/h6-8,10,18,21H,1-5H2,(H,17,22)/b20-19+

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Potential Energy
Epot(MMFF94)=65.0586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.298 g/mol  logS: -5.71805  SlogP: 4.9269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303374  Sterimol/B1: 3.27036  Sterimol/B2: 3.40786  Sterimol/B3: 4.97065
  Sterimol/B4: 5.33474  Sterimol/L: 17.7671 
 
 Surface and Volume Properties
  Accessible surface: 597.559  Positive charged surface: 313.607  Negative charged surface: 278.142  Volume: 314.125
  Hydrophobic surface: 447.67  Hydrophilic surface: 149.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.