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IFLAB-ZINC02710355

 MMsINC code: MMs01998148
Type: Neutral
Formula: C16H15BrN4O3S2
SMILES:   Brc1cc(cnc1)C(=O)Nc1sc2cc(S(=O)(=O)NCCC)ccc2n1
InChI:   InChI=1/C16H15BrN4O3S2/c1-2-5-19-26(23,24)12-3-4-13-14(7-12)25-16(20-13)21-15(22)10-6-11(17)9-18-8-10/h3-4,6-9,19H,2,5H2,1H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=39.7097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.357 g/mol  logS: -4.84093  SlogP: 3.3944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413826  Sterimol/B1: 1.969  Sterimol/B2: 3.34542  Sterimol/B3: 4.82345
  Sterimol/B4: 7.74988  Sterimol/L: 19.8424 
 
 Surface and Volume Properties
  Accessible surface: 651.712  Positive charged surface: 327.16  Negative charged surface: 324.552  Volume: 349.75
  Hydrophobic surface: 459.732  Hydrophilic surface: 191.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.