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ENAMINE-ZINC03490878

 MMsINC code: MMs01471184
Type: Neutral
Formula: C14H14BrN3O3S
SMILES:   Brc1cc(cnc1)C(=O)NC(C)c1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C14H14BrN3O3S/c1-9(10-2-4-13(5-3-10)22(16,20)21)18-14(19)11-6-12(15)8-17-7-11/h2-9H,1H3,(H,18,19)(H2,16,20,21)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=32.0769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.254 g/mol  logS: -3.68498  SlogP: 2.078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559912  Sterimol/B1: 2.21241  Sterimol/B2: 2.3376  Sterimol/B3: 5.03325
  Sterimol/B4: 6.87989  Sterimol/L: 17.9901 
 
 Surface and Volume Properties
  Accessible surface: 568.543  Positive charged surface: 273.144  Negative charged surface: 295.399  Volume: 295.25
  Hydrophobic surface: 366.92  Hydrophilic surface: 201.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01471185
ENAMINE-ZINC03490878