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CHEMBRIDGE-ZINC01182695

 MMsINC code: MMs00682615
Type: Neutral
Formula: C14H11BrN2O2S
SMILES:   Brc1ccccc1C(=O)NC(=S)Nc1ccccc1O
InChI:   InChI=1/C14H11BrN2O2S/c15-10-6-2-1-5-9(10)13(19)17-14(20)16-11-7-3-4-8-12(11)18/h1-8,18H,(H2,16,17,19,20)

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Potential Energy
Epot(MMFF94)=133.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.224 g/mol  logS: -5.5468  SlogP: 3.2815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244065  Sterimol/B1: 2.38509  Sterimol/B2: 2.79251  Sterimol/B3: 3.6603
  Sterimol/B4: 6.45396  Sterimol/L: 16.3531 
 
 Surface and Volume Properties
  Accessible surface: 520.945  Positive charged surface: 242.299  Negative charged surface: 278.647  Volume: 273.125
  Hydrophobic surface: 384.222  Hydrophilic surface: 136.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.