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NCID-ZINC01704313

 MMsINC code: MMs02333142
Type: Neutral
Formula: C12H14BrN3O4S
SMILES:   Brc1c2c(ncnc2SC)n(c1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H14BrN3O4S/c1-21-11-7-5(13)2-16(10(7)14-4-15-11)12-9(19)8(18)6(3-17)20-12/h2,4,6,8-9,12,17-19H,3H2,1H3/t6-,8+,9-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=78.7923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.231 g/mol  logS: -3.69635  SlogP: 0.6227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585687  Sterimol/B1: 3.4137  Sterimol/B2: 3.46828  Sterimol/B3: 4.88341
  Sterimol/B4: 5.18226  Sterimol/L: 15.6939 
 
 Surface and Volume Properties
  Accessible surface: 541.314  Positive charged surface: 327.92  Negative charged surface: 207.719  Volume: 283.875
  Hydrophobic surface: 306.498  Hydrophilic surface: 234.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules


MMs02333143
NCID-ZINC01704313