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ASINEX-ZINC04821728

 MMsINC code: MMs00374925
Type: Neutral
Formula: C14H13BrN2O3S
SMILES:   Brc1ccc(cc1)\C=C(\C(=O)NC1CCS(=O)(=O)C1)/C#N
InChI:   InChI=1/C14H13BrN2O3S/c15-12-3-1-10(2-4-12)7-11(8-16)14(18)17-13-5-6-21(19,20)9-13/h1-4,7,13H,5-6,9H2,(H,17,18)/b11-7+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=54.8297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.239 g/mol  logS: -3.97596  SlogP: 1.65938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316974  Sterimol/B1: 2.62217  Sterimol/B2: 3.12161  Sterimol/B3: 3.81497
  Sterimol/B4: 4.84178  Sterimol/L: 17.636 
 
 Surface and Volume Properties
  Accessible surface: 547.495  Positive charged surface: 233.079  Negative charged surface: 314.416  Volume: 286.75
  Hydrophobic surface: 381.306  Hydrophilic surface: 166.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.