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APOLLO-ZINC04276785

 MMsINC code: MMs00057397
Type: Neutral
Formula: C11H7BrOS2
SMILES:   Brc1cc(sc1)\C=C\C(=O)c1sccc1
InChI:   InChI=1/C11H7BrOS2/c12-8-6-9(15-7-8)3-4-10(13)11-2-1-5-14-11/h1-7H/b4-3+

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Potential Energy
Epot(MMFF94)=34.2828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.212 g/mol  logS: -4.66724  SlogP: 4.4682  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.10015e-07  Sterimol/B1: 2.18518  Sterimol/B2: 2.19214  Sterimol/B3: 3.66215
  Sterimol/B4: 4.03756  Sterimol/L: 15.9432 
 
 Surface and Volume Properties
  Accessible surface: 456.65  Positive charged surface: 125.328  Negative charged surface: 331.322  Volume: 225.875
  Hydrophobic surface: 420.466  Hydrophilic surface: 36.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.