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CHEMBLOCK-ZINC00107197

 MMsINC code: MMs00498626
Type: Neutral
Formula: C13H16BrNOS
SMILES:   Brc1ccc2c(CC(N=C2SC)(C)C)c1OC
InChI:   InChI=1/C13H16BrNOS/c1-13(2)7-9-8(12(15-13)17-4)5-6-10(14)11(9)16-3/h5-6H,7H2,1-4H3

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Potential Energy
Epot(MMFF94)=68.8063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.247 g/mol  logS: -4.81146  SlogP: 3.90197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162799  Sterimol/B1: 1.969  Sterimol/B2: 3.58981  Sterimol/B3: 5.08271
  Sterimol/B4: 6.42985  Sterimol/L: 13.0282 
 
 Surface and Volume Properties
  Accessible surface: 479.47  Positive charged surface: 266.504  Negative charged surface: 212.966  Volume: 266.375
  Hydrophobic surface: 397.499  Hydrophilic surface: 81.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.