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IFLAB-ZINC00134125

 MMsINC code: MMs01974793
Type: Neutral
Formula: C12H11BrN2OS
SMILES:   Brc1ccc(cc1)Cc1sc(nc1)NC(=O)C
InChI:   InChI=1/C12H11BrN2OS/c1-8(16)15-12-14-7-11(17-12)6-9-2-4-10(13)5-3-9/h2-5,7H,6H2,1H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=36.1643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.203 g/mol  logS: -4.11194  SlogP: 3.45477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101402  Sterimol/B1: 3.3638  Sterimol/B2: 3.73037  Sterimol/B3: 4.26194
  Sterimol/B4: 4.67366  Sterimol/L: 15.426 
 
 Surface and Volume Properties
  Accessible surface: 489.635  Positive charged surface: 242.428  Negative charged surface: 247.208  Volume: 248.25
  Hydrophobic surface: 414.689  Hydrophilic surface: 74.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.