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PUBCHEM-ZINC00953137

 MMsINC code: MMs02744207
Type: Neutral
Formula: C14H10BrN3O3S2
SMILES:   Brc1cc(cnc1)C(=O)Nc1sc2cc(S(=O)(=O)C)ccc2n1
InChI:   InChI=1/C14H10BrN3O3S2/c1-23(20,21)10-2-3-11-12(5-10)22-14(17-11)18-13(19)8-4-9(15)7-16-6-8/h2-7H,1H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=67.1607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.288 g/mol  logS: -4.61466  SlogP: 3.1096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177705  Sterimol/B1: 2.00572  Sterimol/B2: 3.98523  Sterimol/B3: 4.18446
  Sterimol/B4: 4.65238  Sterimol/L: 18.8263 
 
 Surface and Volume Properties
  Accessible surface: 568.873  Positive charged surface: 248.01  Negative charged surface: 320.863  Volume: 301.5
  Hydrophobic surface: 416.744  Hydrophilic surface: 152.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.