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NCID-ZINC04722780

 MMsINC code: MMs02397792
Type: Neutral
Formula: C17H18BrN5O4S
SMILES:   Brc1cc(ccc1)CSc1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C17H18BrN5O4S/c18-9-3-1-2-8(4-9)6-28-15-11-14(21-17(19)22-15)23(7-20-11)16-13(26)12(25)10(5-24)27-16/h1-4,7,10,12-13,16,24-26H,5-6H2,(H2,19,21,22)/t10-,12+,13+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=84.0595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.332 g/mol  logS: -5.44411  SlogP: 1.4367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559054  Sterimol/B1: 2.54894  Sterimol/B2: 2.73888  Sterimol/B3: 6.2515
  Sterimol/B4: 7.00827  Sterimol/L: 19.3968 
 
 Surface and Volume Properties
  Accessible surface: 680.248  Positive charged surface: 418.695  Negative charged surface: 261.553  Volume: 366.875
  Hydrophobic surface: 394.432  Hydrophilic surface: 285.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02397793
NCID-ZINC04722780