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IBS-ZINC02282469

 MMsINC code: MMs01823213
Type: Neutral
Formula: C18H14BrNO4S3
SMILES:   Brc1ccc(cc1)-c1oc(cc1)\C=C\1/SC(=S)N(C/1=O)C1CCS(=O)(=O)C1
InChI:   InChI=1/C18H14BrNO4S3/c19-12-3-1-11(2-4-12)15-6-5-14(24-15)9-16-17(21)20(18(25)26-16)13-7-8-27(22,23)10-13/h1-6,9,13H,7-8,10H2/b16-9-/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=81.3089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.415 g/mol  logS: -7.93687  SlogP: 4.0974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274388  Sterimol/B1: 3.56861  Sterimol/B2: 3.65598  Sterimol/B3: 4.41431
  Sterimol/B4: 7.0567  Sterimol/L: 18.7789 
 
 Surface and Volume Properties
  Accessible surface: 650.587  Positive charged surface: 248.798  Negative charged surface: 401.788  Volume: 369.125
  Hydrophobic surface: 460.2  Hydrophilic surface: 190.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.