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IBS-ZINC02179459

 MMsINC code: MMs01797855
Type: Neutral
Formula: C12H12BrNO2S3
SMILES:   Brc1sc(S(=O)(=O)NCCSc2ccccc2)cc1
InChI:   InChI=1/C12H12BrNO2S3/c13-11-6-7-12(18-11)19(15,16)14-8-9-17-10-4-2-1-3-5-10/h1-7,14H,8-9H2

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Potential Energy
Epot(MMFF94)=32.8751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.335 g/mol  logS: -5.40526  SlogP: 3.5812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496812  Sterimol/B1: 2.92929  Sterimol/B2: 4.52975  Sterimol/B3: 4.7636
  Sterimol/B4: 5.69183  Sterimol/L: 16.7367 
 
 Surface and Volume Properties
  Accessible surface: 558.8  Positive charged surface: 208.553  Negative charged surface: 350.247  Volume: 284.125
  Hydrophobic surface: 438.555  Hydrophilic surface: 120.245
 
 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.