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ENAMINE-ZINC03581298

 MMsINC code: MMs01517481
Type: Neutral
Formula: C14H14BrNO2S2
SMILES:   Brc1ccc(S(=O)(=O)Nc2cc(SC)ccc2)cc1C
InChI:   InChI=1/C14H14BrNO2S2/c1-10-8-13(6-7-14(10)15)20(17,18)16-11-4-3-5-12(9-11)19-2/h3-9,16H,1-2H3

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Potential Energy
Epot(MMFF94)=47.4872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.307 g/mol  logS: -5.31898  SlogP: 4.28022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162236  Sterimol/B1: 2.90353  Sterimol/B2: 3.7581  Sterimol/B3: 5.16246
  Sterimol/B4: 6.39634  Sterimol/L: 14.151 
 
 Surface and Volume Properties
  Accessible surface: 538.716  Positive charged surface: 228.375  Negative charged surface: 310.341  Volume: 292.25
  Hydrophobic surface: 415.116  Hydrophilic surface: 123.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.