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NCID-ZINC01683984

 MMsINC code: MMs02317504
Type: Neutral
Formula: C10H8BrClN7S2+
SMILES:   Brc1c(Sc2nc(nc3[nH+]c[nH]c23)N)nc(SC)nc1Cl
InChI:   InChI=1/C10H7BrClN7S2/c1-20-10-16-5(12)3(11)7(19-10)21-8-4-6(15-2-14-4)17-9(13)18-8/h2H,1H3,(H3,13,14,15,17,18)/p+1

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Potential Energy
Epot(MMFF94)=-31.0555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.712 g/mol  logS: -7.89989  SlogP: 2.4332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321966  Sterimol/B1: 3.0789  Sterimol/B2: 3.69282  Sterimol/B3: 3.87528
  Sterimol/B4: 7.86148  Sterimol/L: 14.2596 
 
 Surface and Volume Properties
  Accessible surface: 536.237  Positive charged surface: 265.268  Negative charged surface: 270.969  Volume: 285.625
  Hydrophobic surface: 242.792  Hydrophilic surface: 293.445
 
 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


MMs02317505
NCID-ZINC01683984