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NCID-ZINC01682713

 MMsINC code: MMs02316375
Type: Neutral
Formula: C10H9BrN7S2+
SMILES:   Brc1cnc(SC)nc1Sc1nc(nc2[nH+]c[nH]c12)N
InChI:   InChI=1/C10H8BrN7S2/c1-19-10-13-2-4(11)7(18-10)20-8-5-6(15-3-14-5)16-9(12)17-8/h2-3H,1H3,(H3,12,14,15,16,17)/p+1

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Potential Energy
Epot(MMFF94)=-25.4639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.267 g/mol  logS: -6.85434  SlogP: 1.7798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361125  Sterimol/B1: 2.53164  Sterimol/B2: 3.83885  Sterimol/B3: 4.01159
  Sterimol/B4: 7.6931  Sterimol/L: 14.2646 
 
 Surface and Volume Properties
  Accessible surface: 516.979  Positive charged surface: 294.521  Negative charged surface: 222.458  Volume: 269.125
  Hydrophobic surface: 228.197  Hydrophilic surface: 288.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  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


MMs02316376
NCID-ZINC01682713