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CHEMBRIDGE-ZINC04811251

 MMsINC code: MMs00789781
Type: Neutral
Formula: C16H17BrN4O2S
SMILES:   Brc1cc(C(=O)NC(=S)Nc2nc(cc(n2)C)C)c(OC)c(c1)C
InChI:   InChI=1/C16H17BrN4O2S/c1-8-5-11(17)7-12(13(8)23-4)14(22)20-16(24)21-15-18-9(2)6-10(3)19-15/h5-7H,1-4H3,(H2,18,19,20,21,22,24)

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Potential Energy
Epot(MMFF94)=112.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.308 g/mol  logS: -6.25098  SlogP: 3.29976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128391  Sterimol/B1: 2.47576  Sterimol/B2: 3.25451  Sterimol/B3: 4.27982
  Sterimol/B4: 7.13975  Sterimol/L: 17.6739 
 
 Surface and Volume Properties
  Accessible surface: 621.351  Positive charged surface: 352.484  Negative charged surface: 268.868  Volume: 332.625
  Hydrophobic surface: 495.615  Hydrophilic surface: 125.736
 
 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.