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NCID-ZINC01695239

 MMsINC code: MMs02326256
Type: Neutral
Formula: C9H13BrN2O4S2
SMILES:   BrCCCNS(=O)(=O)c1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C9H13BrN2O4S2/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,(H2,11,13,14)

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Potential Energy
Epot(MMFF94)=-14.8532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.249 g/mol  logS: -2.74477  SlogP: 0.3973  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0861955  Sterimol/B1: 2.80893  Sterimol/B2: 4.35777  Sterimol/B3: 4.92131
  Sterimol/B4: 5.13909  Sterimol/L: 16.0503 
 
 Surface and Volume Properties
  Accessible surface: 512.937  Positive charged surface: 223.553  Negative charged surface: 289.384  Volume: 254
  Hydrophobic surface: 201.784  Hydrophilic surface: 311.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02326257
NCID-ZINC01695239