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PUBCHEM-ZINC05027933

 MMsINC code: MMs03190463
Type: Ionized
Formula: C10H11BrNO4S2-
SMILES:   Brc1ccc(S(=O)(=O)NC(C(=O)[O-])CSC)cc1
InChI:   InChI=1/C10H12BrNO4S2/c1-17-6-9(10(13)14)12-18(15,16)8-4-2-7(11)3-5-8/h2-5,9,12H,6H2,1H3,(H,13,14)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=26.8521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.237 g/mol  logS: -3.56142  SlogP: 0.2089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216241  Sterimol/B1: 2.30198  Sterimol/B2: 3.59306  Sterimol/B3: 3.98587
  Sterimol/B4: 8.23256  Sterimol/L: 12.7934 
 
 Surface and Volume Properties
  Accessible surface: 489.266  Positive charged surface: 190.545  Negative charged surface: 298.721  Volume: 257.5
  Hydrophobic surface: 322.994  Hydrophilic surface: 166.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03190462
PUBCHEM-ZINC05027933