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NCID-ZINC01695239

 MMsINC code: MMs02326257
Type: Ionized
Formula: C9H12BrN2O4S2-
SMILES:   BrCCCNS(=O)(=O)c1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C9H12BrN2O4S2/c10-6-1-7-12-18(15,16)9-4-2-8(3-5-9)17(11,13)14/h2-5,12H,1,6-7H2,(H-,11,13,14)/q-1

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Potential Energy
Epot(MMFF94)=1.24363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.241 g/mol  logS: -2.76916  SlogP: 0.7215  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124979  Sterimol/B1: 2.5766  Sterimol/B2: 4.77874  Sterimol/B3: 4.88581
  Sterimol/B4: 4.9798  Sterimol/L: 15.6325 
 
 Surface and Volume Properties
  Accessible surface: 508.787  Positive charged surface: 192.643  Negative charged surface: 316.143  Volume: 252.25
  Hydrophobic surface: 223.709  Hydrophilic surface: 285.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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:


MMs02326256
NCID-ZINC01695239