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CHEMDIV-ZINC06797863

 MMsINC code: MMs01026371
Type: Ionized
Formula: C14H13BrNO2S-
SMILES:   Brc1ccc(NCc2sc(cc2C)C(=O)[O-])cc1C
InChI:   InChI=1/C14H14BrNO2S/c1-8-5-10(3-4-11(8)15)16-7-13-9(2)6-12(19-13)14(17)18/h3-6,16H,7H2,1-2H3,(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=44.5168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.233 g/mol  logS: -4.55001  SlogP: 3.36944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104424  Sterimol/B1: 2.39612  Sterimol/B2: 4.25184  Sterimol/B3: 4.64645
  Sterimol/B4: 6.10151  Sterimol/L: 16.8141 
 
 Surface and Volume Properties
  Accessible surface: 527.114  Positive charged surface: 222.207  Negative charged surface: 304.907  Volume: 273.875
  Hydrophobic surface: 421.099  Hydrophilic surface: 106.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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MMs01026370
CHEMDIV-ZINC06797863