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NCID-ZINC04963961

 MMsINC code: MMs02420614
Type: Neutral
Formula: C11H12BrN3O4S
SMILES:   Brc1c2c(n(c1)C1OC(CO)C(O)C1O)N=CNC2=S
InChI:   InChI=1/C11H12BrN3O4S/c12-4-1-15(9-6(4)10(20)14-3-13-9)11-8(18)7(17)5(2-16)19-11/h1,3,5,7-8,11,16-18H,2H2,(H,13,14,20)/t5-,7+,8-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=101.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.204 g/mol  logS: -2.64448  SlogP: -0.1039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794124  Sterimol/B1: 3.31846  Sterimol/B2: 3.361  Sterimol/B3: 4.42746
  Sterimol/B4: 5.60725  Sterimol/L: 13.3166 
 
 Surface and Volume Properties
  Accessible surface: 488.768  Positive charged surface: 272.766  Negative charged surface: 216.002  Volume: 262.5
  Hydrophobic surface: 212.211  Hydrophilic surface: 276.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.