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PUBCHEM-ZINC02001200

 MMsINC code: MMs02843459
Type: Ionized
Formula: C8H6Cl3N3O4S2-2
SMILES:   ClC(=C(Cl)Cl)c1cc(N)c(S(=O)([O-])=[NH])cc1S(=O)([O-])=[NH]
InChI:   InChI=1/C8H6Cl3N3O4S2/c9-7(8(10)11)3-1-4(12)6(20(14,17)18)2-5(3)19(13,15)16/h1-2H,12H2,(H2-2,13,14,15,16,17,18)/q-2

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Potential Energy
Epot(MMFF94)=47.4951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.644 g/mol  logS: -4.57004  SlogP: 1.6634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138082  Sterimol/B1: 2.94945  Sterimol/B2: 3.75045  Sterimol/B3: 4.65462
  Sterimol/B4: 7.09589  Sterimol/L: 12.8038 
 
 Surface and Volume Properties
  Accessible surface: 482.864  Positive charged surface: 118.539  Negative charged surface: 364.326  Volume: 252.125
  Hydrophobic surface: 258.522  Hydrophilic surface: 224.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 0  Acid groups: 6  Basic groups: 0
  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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Parent related molecule:


MMs02843458
PUBCHEM-ZINC02001200