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ENAMINE-ZINC03150340

 MMsINC code: MMs01291387
Type: Neutral
Formula: C16H11BrN2O2S
SMILES:   Brc1cc(\C=C/2\NC(=S)N(C\2=O)c2ccccc2)c(O)cc1
InChI:   InChI=1/C16H11BrN2O2S/c17-11-6-7-14(20)10(8-11)9-13-15(21)19(16(22)18-13)12-4-2-1-3-5-12/h1-9,20H,(H,18,22)/b13-9-

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Potential Energy
Epot(MMFF94)=96.0893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.246 g/mol  logS: -6.16102  SlogP: 3.4169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552935  Sterimol/B1: 3.59231  Sterimol/B2: 3.67823  Sterimol/B3: 4.28622
  Sterimol/B4: 5.57852  Sterimol/L: 16.2259 
 
 Surface and Volume Properties
  Accessible surface: 549.476  Positive charged surface: 222.189  Negative charged surface: 327.287  Volume: 298.25
  Hydrophobic surface: 392.42  Hydrophilic surface: 157.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.