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CHEMBRIDGE-ZINC02922841

 MMsINC code: MMs00741593
Type: Neutral
Formula: C14H11BrN4O2S
SMILES:   Brc1sc(nc1)NC(=O)CC1=NN(C)C(=O)c2c1cccc2
InChI:   InChI=1/C14H11BrN4O2S/c1-19-13(21)9-5-3-2-4-8(9)10(18-19)6-12(20)17-14-16-7-11(15)22-14/h2-5,7H,6H2,1H3,(H,16,17,20)

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Potential Energy
Epot(MMFF94)=83.1404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.238 g/mol  logS: -4.83683  SlogP: 2.7241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00695235  Sterimol/B1: 2.11139  Sterimol/B2: 2.37503  Sterimol/B3: 2.51312
  Sterimol/B4: 8.21888  Sterimol/L: 16.9515 
 
 Surface and Volume Properties
  Accessible surface: 551.426  Positive charged surface: 306.484  Negative charged surface: 244.942  Volume: 290.375
  Hydrophobic surface: 434.454  Hydrophilic surface: 116.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.