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CHEMBRIDGE-ZINC01146394

 MMsINC code: MMs00671416
Type: Neutral
Formula: C16H11BrN2O2S2
SMILES:   Brc1cc(\C=C/2\SC(=S)N(Cc3cccnc3)C\2=O)c(O)cc1
InChI:   InChI=1/C16H11BrN2O2S2/c17-12-3-4-13(20)11(6-12)7-14-15(21)19(16(22)23-14)9-10-2-1-5-18-8-10/h1-8,20H,9H2/b14-7-

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Potential Energy
Epot(MMFF94)=86.4812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.312 g/mol  logS: -5.47615  SlogP: 4.2175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712693  Sterimol/B1: 2.31179  Sterimol/B2: 4.61191  Sterimol/B3: 5.2742
  Sterimol/B4: 5.3016  Sterimol/L: 15.4304 
 
 Surface and Volume Properties
  Accessible surface: 569.071  Positive charged surface: 258.415  Negative charged surface: 310.656  Volume: 313.5
  Hydrophobic surface: 384.918  Hydrophilic surface: 184.153
 
 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.